Optimization and normal modes#
In this section we will see how to visualize geometry optimization trajectories, as well as molecular vibration modes using py3Dmol.
Geometry optimization#
import veloxchem as vlx
import py3Dmol as p3d
from matplotlib import pyplot as plt
import numpy as np
import ipywidgets
from veloxchem.veloxchemlib import bohr_in_angstroms
import h5py
Show code cell output
* Warning * Environment variable OMP_NUM_THREADS not set.
* Warning * Setting OMP_NUM_THREADS to 4.
Let’s assume we have run the geometry optimization and saved all the steps in xyz format in a file. To animate the optimization trajectory we first need a routine which reads the configurations from file.
def read_xyz_file(file_name):
"""Reads all the configurations from an xyz geometry optimization file."""
xyz_file = open(file_name, "r")
data = xyz_file.read()
xyz_file.close()
xyz_file = open(file_name, "r")
i = 0
steps = []
energies = []
for line in xyz_file:
if "Energy" in line:
steps.append(i)
i += 1
parts = line.split()
energy = float(parts[-1])
energies.append(energy)
xyz_file.close()
return data, steps, energies
Using this routine, we can plot the energies during optimization, as well as animate the trajectory.
xyz_file_name = '../../data/md/kahweol_optim.xyz'
xyz_data, steps, energies = read_xyz_file(xyz_file_name)
# Plot the energies
plt.figure(figsize=(7,4))
plt.plot(steps, energies,'o--')
plt.xlabel('Iteration')
plt.ylabel('Energy (H)')
plt.title("Kahweol XTB optimization")
plt.tight_layout(); plt.show()
# and animate the optimization
viewer = p3d.view(width=600, height=300)
viewer.addModelsAsFrames(xyz_data)
viewer.animate({"loop": "forward"})
# visualize with the stick option - can also consider spheres and more
viewer.setStyle({"stick": {}})
viewer.show()
You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
jupyter labextension install jupyterlab_3dmol
If instead we would like to see each configuration individually, we can create an interactive widget with a slider. As in the previous section, we need a routine which reads an individual configuration at a time and returns the corresponding py3Dmol viewer.
def read_xyz_index(file_name, index=0):
"""Reads one configuration defined by its index from the xyz optimization file."""
xyz_file = open(file_name, "r")
current_index = 0
data = ""
# Read the number of atoms from the first line
line = xyz_file.readline()
natm = line.split()[0]
data += line
for line in xyz_file:
if index == current_index:
data += line
if 'Energy' in line:
parts = line.split()
energy = float(parts[-1])
if natm in line:
parts = line.split()
if len(parts) == 1:
if index == current_index:
break
current_index += 1
xyz_file.close()
return data, energy
def return_viewer(file_name, step=0):
xyz_data_i, energy_i = read_xyz_index(file_name, step)
# Uncomment if you would also like to see the energy plot
# or comment out if you would like to skip this.
plt.figure(figsize=(7,4))
plt.plot(steps, energies, 'o--')
plt.plot(step, energy_i, 'o', markersize=15)
plt.xlabel('Iteration')
plt.ylabel('Energy (H)')
plt.title("Kahweol XTB optimization")
plt.tight_layout(); plt.show()
viewer = p3d.view(width=600, height=300)
viewer.addModel(xyz_data_i)
viewer.setStyle({"stick": {}})
viewer.show()
Note that we show only a static image below.
total_steps = steps[-1] # number of configurations in the trajectory file
ipywidgets.interact(return_viewer, file_name=xyz_file_name,
step=ipywidgets.IntSlider(min=0, max=total_steps, step=1))
Vibrational normal modes#
Now let’s see how to animate and visualize vibrational normal modes. For this, we will need to determine the molecular Hessian and perform a vibrational analysis. Let’s assume we have already carried out the Hessian calculation and we saved the result in a h5 checkpoint file. We will then start by reading the Hessian from file.
xtb_hessian_drv = vlx.XtbHessianDriver()
fname = '../../data/md/kahweol_xtb_hessian.h5'
hf = h5py.File(fname, "r")
xtb_hessian_drv.hessian = np.array(hf.get('kahweol_hessian'))
xtb_hessian_drv.dipole_gradient = np.array(hf.get('kahweol_dipolegrad'))
hf.close()
In order to perform a vibrational analysis we need a Molecule object which stores the optimized geometry. To create the Molecule object we will read the last geometry from the xyz file we used in the previous subsection.
# read the last configuration from file
kahweol_xyz, opt_energy = read_xyz_index(file_name=xyz_file_name, index=total_steps)
# create the Mlecul object
xtb_opt_kahweol = vlx.Molecule.read_xyz_string(kahweol_xyz)
# perform vibrational analysis -- diagonalize Hessian, extract frequencies and normal modes
# and calculate IR intensities.
xtb_hessian_drv.vibrational_analysis(xtb_opt_kahweol)
Show code cell output
Vibrational Analysis
======================
Vibrational Mode 1
----------------------------------------------------
Harmonic frequency: 44.69 cm**-1
Reduced mass: 4.8480 amu
Force constant: 0.0057 mdyne/A
IR intensity: 1.4733 km/mol
Normal mode:
X Y Z
1 O -0.0064 -0.0452 0.0007
2 O 0.2051 0.2566 0.2331
3 O -0.0411 0.0481 0.1018
4 C -0.0021 -0.0344 -0.0574
5 C -0.0149 -0.0290 -0.0615
6 C 0.0207 -0.0511 -0.0214
7 C 0.0288 -0.0421 -0.0460
8 C -0.0208 -0.0454 -0.0309
9 C -0.0165 -0.0166 -0.0613
10 C -0.0031 -0.0486 -0.0059
11 C 0.0081 -0.0214 -0.0762
12 C -0.0153 -0.0333 -0.0499
13 C -0.0076 -0.0404 -0.0439
14 C 0.0031 -0.0111 -0.0421
15 C 0.0030 -0.0194 -0.0646
16 C -0.0231 -0.0020 -0.0622
17 C -0.0033 -0.0293 0.0340
18 C -0.0219 -0.0199 -0.0744
19 C -0.0134 0.0116 0.0143
20 C -0.0215 -0.0031 -0.0386
21 C -0.0238 0.0177 0.0195
22 C -0.0252 0.0408 0.1012
23 C -0.0421 0.0622 0.1511
24 H -0.0200 -0.0270 -0.0620
25 H 0.0405 -0.0554 -0.0062
26 H 0.0425 -0.0374 -0.0606
27 H 0.0394 -0.0451 -0.0393
28 H -0.0460 -0.0493 -0.0357
29 H -0.0201 -0.0484 -0.0208
30 H 0.0135 -0.0016 -0.0763
31 H 0.0153 -0.0314 -0.0935
32 H -0.0180 -0.0270 -0.0460
33 H -0.0148 -0.0336 -0.0494
34 H -0.0098 -0.0139 -0.0473
35 H -0.0290 -0.0642 -0.0539
36 H 0.0394 -0.0091 -0.0426
37 H -0.0081 -0.0318 -0.0655
38 H 0.0114 -0.0127 -0.0677
39 H -0.0346 0.0590 -0.0651
40 H -0.0705 -0.0355 -0.0621
41 H 0.0309 -0.0191 -0.0575
42 H -0.2599 -0.1416 0.1614
43 H 0.0966 -0.1246 -0.2227
44 H -0.0258 -0.0410 -0.1167
45 H 0.0311 -0.0642 0.0273
46 H -0.0204 -0.0075 -0.0466
47 H -0.0225 0.0459 0.1245
48 H 0.0690 0.3617 0.4350
49 H -0.0555 0.0872 0.2196
Vibrational Mode 2
----------------------------------------------------
Harmonic frequency: 50.43 cm**-1
Reduced mass: 5.0832 amu
Force constant: 0.0076 mdyne/A
IR intensity: 1.2117 km/mol
Normal mode:
X Y Z
1 O -0.0689 -0.0035 -0.0791
2 O 0.1581 0.2380 -0.0952
3 O 0.0115 0.0384 -0.1324
4 C -0.0025 -0.0477 0.0751
5 C -0.0142 -0.0400 0.0746
6 C -0.0659 -0.0387 -0.0107
7 C -0.0615 -0.0290 0.0519
8 C 0.0304 -0.0856 0.0260
9 C -0.0178 -0.0169 0.0801
10 C -0.0066 -0.0374 -0.0454
11 C 0.0225 -0.0455 0.1245
12 C -0.0195 -0.0371 0.0533
13 C -0.0746 -0.0353 0.0094
14 C -0.0031 -0.0023 0.0646
15 C 0.0293 -0.0048 0.1063
16 C -0.0272 -0.0332 0.0823
17 C 0.0788 -0.0112 -0.1196
18 C -0.0497 0.0096 0.0953
19 C 0.0144 0.0190 -0.0104
20 C -0.0527 0.0329 0.0502
21 C -0.0139 0.0314 -0.0210
22 C 0.0622 0.0178 -0.1253
23 C 0.0581 0.0293 -0.1951
24 H -0.0044 -0.0487 0.0757
25 H -0.1059 -0.0398 -0.0417
26 H -0.0951 -0.0098 0.0773
27 H -0.0614 -0.0290 0.0527
28 H 0.0670 -0.1318 -0.0021
29 H 0.0399 -0.1006 0.0694
30 H 0.0164 -0.0865 0.1254
31 H 0.0384 -0.0417 0.1624
32 H 0.0275 -0.0161 0.0272
33 H -0.0204 -0.0458 0.0943
34 H -0.1181 -0.0227 0.0329
35 H -0.0813 -0.0457 -0.0365
36 H -0.0497 -0.0162 0.0654
37 H 0.0459 0.0181 0.1078
38 H 0.0390 -0.0018 0.1174
39 H -0.0233 -0.0630 0.0914
40 H -0.0094 -0.0205 0.0832
41 H -0.0588 -0.0284 0.0717
42 H -0.0207 -0.1036 -0.0500
43 H 0.1864 -0.0941 -0.2741
44 H -0.0704 0.0151 0.1427
45 H -0.1185 0.0247 -0.1164
46 H -0.0816 0.0542 0.0574
47 H 0.0959 0.0087 -0.1537
48 H 0.0321 0.3293 0.0118
49 H 0.0848 0.0320 -0.2869
Vibrational Mode 3
----------------------------------------------------
Harmonic frequency: 80.29 cm**-1
Reduced mass: 3.6278 amu
Force constant: 0.0138 mdyne/A
IR intensity: 0.3443 km/mol
Normal mode:
X Y Z
1 O 0.0918 -0.0904 0.0474
2 O 0.0163 -0.0262 0.1117
3 O 0.0282 -0.0636 0.0214
4 C 0.0042 0.0459 -0.0139
5 C 0.0149 0.0352 -0.0346
6 C -0.0162 0.0664 -0.0569
7 C 0.0084 0.1001 -0.0088
8 C 0.0084 0.0172 -0.0232
9 C -0.0033 0.0317 0.0258
10 C -0.0075 -0.0383 -0.0178
11 C -0.0080 0.0288 0.0193
12 C -0.0176 0.0369 -0.1199
13 C -0.0623 0.0822 -0.1462
14 C -0.0086 0.0289 0.0191
15 C -0.0101 0.0289 0.0183
16 C -0.0452 0.0019 0.0346
17 C -0.0986 -0.1294 -0.0184
18 C 0.0345 0.0449 0.0935
19 C -0.0037 -0.0071 0.0064
20 C 0.0374 0.0299 0.1406
21 C 0.0168 -0.0076 0.0793
22 C -0.0058 -0.0683 -0.1120
23 C 0.0143 -0.1005 -0.0962
24 H 0.0626 0.0028 -0.0292
25 H -0.0092 0.1032 -0.0493
26 H 0.0016 0.1597 -0.0239
27 H 0.0339 0.0998 0.0434
28 H -0.0092 0.0374 -0.0107
29 H 0.0448 0.0154 -0.0448
30 H -0.0064 0.0024 0.0206
31 H -0.0199 0.0422 0.0392
32 H 0.0087 -0.0146 -0.1518
33 H -0.0401 0.0564 -0.1379
34 H -0.1079 0.1741 -0.1353
35 H -0.0905 0.0467 -0.2344
36 H -0.0148 0.0324 0.0189
37 H -0.0091 0.0261 0.0183
38 H -0.0102 0.0294 0.0172
39 H -0.0665 0.0927 0.0496
40 H -0.1302 -0.0612 0.0474
41 H 0.0365 -0.0423 0.0136
42 H -0.2354 -0.2531 0.0761
43 H -0.1112 -0.1530 -0.2103
44 H 0.0595 0.0750 0.1219
45 H 0.1378 -0.1235 0.0826
46 H 0.0578 0.0438 0.2001
47 H -0.0193 -0.0867 -0.1975
48 H 0.0146 -0.0121 0.2829
49 H 0.0206 -0.1475 -0.1580
Vibrational Mode 4
----------------------------------------------------
Harmonic frequency: 92.89 cm**-1
Reduced mass: 4.4736 amu
Force constant: 0.0227 mdyne/A
IR intensity: 0.5227 km/mol
Normal mode:
X Y Z
1 O 0.0615 -0.0843 -0.1626
2 O 0.0187 -0.0317 0.1281
3 O 0.0464 -0.0750 -0.1712
4 C 0.0045 0.0403 -0.0337
5 C 0.0065 0.0554 0.0399
6 C -0.0408 -0.0540 -0.0319
7 C -0.0258 -0.0311 -0.0488
8 C 0.0351 0.0904 -0.0832
9 C 0.0032 0.0527 0.0555
10 C 0.0020 -0.0174 -0.0698
11 C 0.0120 0.0434 -0.0114
12 C -0.0201 0.0270 0.0759
13 C -0.0493 -0.0434 0.0439
14 C -0.0194 0.0181 0.1241
15 C -0.0547 0.0412 0.1253
16 C -0.0072 0.1491 0.0389
17 C -0.0479 -0.0085 0.0207
18 C 0.0305 -0.0040 -0.0211
19 C -0.0128 -0.0035 0.0986
20 C 0.0313 -0.0627 -0.1220
21 C 0.0280 -0.0509 -0.0876
22 C -0.0268 0.0035 0.1454
23 C 0.0123 -0.0401 -0.0275
24 H 0.0209 0.0999 0.0428
25 H -0.0637 -0.0967 -0.0519
26 H -0.0416 -0.0473 -0.0279
27 H -0.0036 -0.0483 -0.0967
28 H 0.0500 0.1765 -0.0228
29 H 0.0636 0.1150 -0.1875
30 H 0.1123 0.0714 0.0003
31 H -0.0231 0.0392 -0.0826
32 H -0.0047 0.0605 0.0735
33 H -0.0350 0.0269 0.1274
34 H -0.0694 -0.0867 0.0633
35 H -0.0538 -0.0474 0.0620
36 H -0.0079 -0.0086 0.1232
37 H -0.1605 0.0882 0.1162
38 H -0.0308 0.0274 0.2156
39 H 0.0132 0.0384 0.0464
40 H 0.0918 0.2441 -0.0372
41 H -0.1340 0.2320 0.0935
42 H -0.1253 0.0165 0.0351
43 H -0.0587 -0.0044 0.0063
44 H 0.0400 0.0111 -0.0048
45 H 0.0638 -0.1874 -0.1378
46 H 0.0337 -0.0990 -0.2006
47 H -0.0591 0.0375 0.2832
48 H 0.0129 -0.0267 0.1358
49 H 0.0207 -0.0509 -0.0663
Vibrational Mode 5
----------------------------------------------------
Harmonic frequency: 134.98 cm**-1
Reduced mass: 2.7646 amu
Force constant: 0.0297 mdyne/A
IR intensity: 1.4206 km/mol
Normal mode:
X Y Z
1 O -0.0561 0.0708 -0.0248
2 O -0.0101 -0.0323 0.0901
3 O 0.0035 0.0266 0.0317
4 C -0.0079 -0.0468 -0.0397
5 C 0.0015 -0.0519 -0.0579
6 C 0.0327 -0.0116 -0.0174
7 C -0.0212 -0.0693 -0.0459
8 C -0.0225 -0.0245 -0.0272
9 C -0.0177 -0.0048 -0.0182
10 C 0.0009 0.0346 -0.0161
11 C 0.0211 -0.0387 0.0067
12 C -0.0163 -0.0604 -0.1087
13 C 0.0926 -0.0372 -0.0254
14 C 0.0090 -0.0137 0.0586
15 C -0.0157 0.0086 0.0912
16 C -0.0659 0.1000 -0.0332
17 C 0.0074 0.0980 0.0646
18 C -0.0099 -0.0126 -0.0191
19 C 0.0113 0.0049 0.0530
20 C -0.0089 0.0201 0.0881
21 C -0.0125 0.0261 0.1028
22 C 0.0536 -0.0099 -0.0737
23 C 0.0453 0.0028 -0.0799
24 H 0.0269 -0.0856 -0.0556
25 H 0.0403 0.0133 -0.0105
26 H -0.0223 -0.1541 -0.0186
27 H -0.0787 -0.0576 -0.1000
28 H -0.0156 -0.0538 -0.0464
29 H -0.0591 -0.0262 0.0060
30 H 0.0826 -0.0535 0.0154
31 H 0.0263 -0.0460 -0.0061
32 H -0.0871 -0.1556 -0.0834
33 H -0.0439 -0.0182 -0.2166
34 H 0.1914 -0.0906 -0.0752
35 H 0.1248 0.0030 0.0707
36 H 0.0281 -0.0611 0.0579
37 H -0.0832 0.0777 0.0856
38 H 0.0050 -0.0074 0.1817
39 H -0.0271 -0.1630 0.0176
40 H 0.1577 0.3007 -0.1668
41 H -0.3511 0.2545 0.0362
42 H 0.0290 0.2107 0.0114
43 H -0.0216 0.1327 0.1909
44 H -0.0039 -0.0309 -0.0710
45 H -0.0083 0.0738 0.0040
46 H 0.0023 0.0252 0.1150
47 H 0.0862 -0.0303 -0.1510
48 H 0.0173 -0.0586 -0.0175
49 H 0.0644 -0.0026 -0.1519
Vibrational Mode 6
----------------------------------------------------
Harmonic frequency: 147.48 cm**-1
Reduced mass: 3.6983 amu
Force constant: 0.0474 mdyne/A
IR intensity: 1.2808 km/mol
Normal mode:
X Y Z
1 O 0.0089 -0.0630 0.0205
2 O 0.0379 0.0387 -0.0879
3 O -0.0061 -0.0738 0.1197
4 C 0.0177 0.0171 0.0215
5 C -0.0300 0.0520 0.0072
6 C -0.0045 -0.0645 0.0469
7 C 0.0254 -0.0307 0.0232
8 C 0.0153 -0.0432 0.0383
9 C 0.0001 0.0854 -0.0695
10 C 0.0084 -0.0601 0.0334
11 C 0.0221 0.0278 0.0161
12 C -0.0441 0.0201 0.0879
13 C -0.0281 -0.0503 0.0929
14 C -0.0296 0.0642 -0.0526
15 C 0.0072 0.0760 0.0165
16 C 0.0270 0.1883 -0.0890
17 C 0.0487 -0.0676 -0.0299
18 C 0.0460 0.0431 -0.1043
19 C -0.0347 0.0123 -0.0659
20 C 0.0545 0.0257 0.0172
21 C 0.0078 0.0060 0.0597
22 C -0.0905 -0.0730 -0.1146
23 C -0.0680 -0.1202 0.0076
24 H -0.0958 0.0745 -0.0004
25 H -0.0034 -0.1070 0.0452
26 H 0.0159 -0.0321 0.0332
27 H 0.0562 -0.0472 -0.0025
28 H -0.0148 -0.0614 0.0229
29 H 0.0469 -0.0583 0.0648
30 H 0.0229 0.0200 0.0166
31 H 0.0328 0.0249 0.0248
32 H -0.0589 0.0594 0.1084
33 H -0.0454 0.0165 0.1146
34 H -0.0151 -0.0809 0.0907
35 H -0.0429 -0.0633 0.1301
36 H -0.0589 0.0370 -0.0515
37 H 0.0092 0.1434 0.0172
38 H 0.0289 0.0751 0.0653
39 H 0.0672 -0.0334 -0.0794
40 H 0.2230 0.3585 -0.1868
41 H -0.2016 0.3232 -0.0153
42 H 0.0608 -0.1169 -0.0135
43 H 0.0925 -0.0985 -0.0769
44 H 0.0746 0.0358 -0.1718
45 H -0.0933 -0.0203 -0.0516
46 H 0.0971 0.0075 0.0352
47 H -0.1412 -0.0928 -0.2206
48 H -0.0263 0.0824 -0.0751
49 H -0.0891 -0.1815 0.0304
Vibrational Mode 7
----------------------------------------------------
Harmonic frequency: 162.66 cm**-1
Reduced mass: 4.1263 amu
Force constant: 0.0643 mdyne/A
IR intensity: 0.1522 km/mol
Normal mode:
X Y Z
1 O 0.0388 -0.0276 -0.1683
2 O -0.0078 -0.0542 0.1178
3 O -0.0399 0.0663 0.1333
4 C -0.0154 0.0103 0.0763
5 C 0.0147 -0.0187 0.0469
6 C -0.0888 0.0451 -0.0347
7 C -0.0953 0.0522 0.0503
8 C 0.0439 0.0759 -0.0255
9 C 0.0424 -0.0445 -0.0450
10 C -0.0085 0.0313 -0.0748
11 C -0.0384 -0.0393 0.1756
12 C 0.0534 0.0142 0.0648
13 C -0.0389 0.0291 -0.0016
14 C 0.0155 -0.0572 -0.0705
15 C 0.0173 -0.0119 0.0667
16 C 0.1040 -0.0580 -0.0492
17 C -0.0592 0.0326 0.0050
18 C -0.0027 -0.0466 -0.0915
19 C 0.0325 -0.0332 -0.1247
20 C -0.0062 -0.0054 -0.0396
21 C -0.0127 0.0100 0.0100
22 C 0.0526 -0.0108 -0.1225
23 C 0.0020 0.0506 0.0495
24 H -0.0331 -0.0375 0.0401
25 H -0.1492 0.0703 -0.0804
26 H -0.1278 0.0783 0.0745
27 H -0.0945 0.0541 0.0611
28 H 0.1167 0.1337 0.0212
29 H 0.0448 0.1008 -0.1098
30 H -0.1031 -0.1701 0.1730
31 H -0.0366 0.0053 0.3096
32 H 0.1127 0.0933 0.0430
33 H 0.0916 -0.0299 0.1447
34 H -0.0901 0.0022 0.0343
35 H -0.0052 0.0609 -0.0473
36 H -0.0567 -0.1128 -0.0662
37 H 0.1062 0.0702 0.0748
38 H -0.0308 -0.0510 0.0845
39 H 0.1307 -0.1896 -0.0573
40 H 0.2120 0.0171 -0.0440
41 H -0.0127 -0.0138 -0.0483
42 H -0.1157 0.0786 0.0047
43 H -0.0913 0.0542 0.0270
44 H -0.0276 -0.0974 -0.1665
45 H 0.0559 -0.1386 -0.1324
46 H -0.0048 -0.0139 -0.0557
47 H 0.0943 -0.0364 -0.2201
48 H 0.0208 -0.0741 0.0987
49 H -0.0109 0.0866 0.1254
Vibrational Mode 8
----------------------------------------------------
Harmonic frequency: 190.62 cm**-1
Reduced mass: 1.9826 amu
Force constant: 0.0424 mdyne/A
IR intensity: 0.6576 km/mol
Normal mode:
X Y Z
1 O 0.0005 -0.0089 -0.0019
2 O -0.0149 0.0129 -0.0227
3 O -0.0103 0.0303 0.0390
4 C -0.0069 0.0117 -0.0263
5 C -0.0093 0.0086 -0.0017
6 C 0.0059 -0.0154 0.0108
7 C 0.0427 0.0218 -0.0089
8 C -0.0139 0.0224 -0.0100
9 C -0.0039 -0.0165 -0.0143
10 C -0.0049 -0.0032 0.0114
11 C -0.0062 0.0199 -0.0488
12 C 0.0220 0.0213 0.0631
13 C -0.0340 0.0015 0.0230
14 C 0.0097 -0.0355 0.0582
15 C -0.0402 -0.0206 0.0313
16 C -0.0088 0.0400 -0.0201
17 C 0.0027 0.0035 0.0070
18 C -0.0176 -0.0662 -0.1134
19 C 0.0078 -0.0159 0.0877
20 C -0.0172 -0.0381 -0.0115
21 C -0.0282 0.0093 0.1197
22 C 0.0694 -0.0173 -0.0545
23 C 0.0526 0.0108 -0.0744
24 H -0.0283 0.0433 -0.0030
25 H 0.0184 -0.0461 0.0189
26 H 0.0744 0.0845 -0.0566
27 H 0.0902 0.0134 0.0424
28 H -0.0254 0.0496 0.0072
29 H -0.0121 0.0302 -0.0372
30 H 0.0466 0.0724 -0.0443
31 H -0.0317 0.0107 -0.1180
32 H 0.0553 0.1024 0.0603
33 H 0.0586 -0.0176 0.1304
34 H -0.0943 0.0296 0.0538
35 H -0.0539 -0.0225 -0.0233
36 H 0.0596 -0.0623 0.0558
37 H -0.1110 -0.0235 0.0250
38 H -0.0433 -0.0349 0.0676
39 H -0.0822 0.4787 -0.0738
40 H -0.3545 -0.2187 0.0266
41 H 0.3940 -0.1063 -0.0090
42 H 0.0212 0.0055 0.0002
43 H 0.0137 -0.0008 0.0147
44 H -0.0231 -0.1435 -0.2821
45 H -0.0177 -0.0114 -0.0126
46 H -0.0004 -0.0828 -0.0881
47 H 0.1206 -0.0398 -0.1339
48 H -0.0233 0.0177 -0.0346
49 H 0.0772 0.0199 -0.1530
Vibrational Mode 9
----------------------------------------------------
Harmonic frequency: 194.87 cm**-1
Reduced mass: 2.7875 amu
Force constant: 0.0624 mdyne/A
IR intensity: 1.8530 km/mol
Normal mode:
X Y Z
1 O 0.0230 0.0386 -0.0924
2 O 0.0980 -0.0820 0.0506
3 O -0.0600 -0.0386 -0.0043
4 C 0.0435 -0.0187 0.0114
5 C -0.0071 0.0006 -0.0117
6 C 0.0507 -0.0093 -0.0005
7 C 0.0747 0.0267 0.0238
8 C 0.0677 -0.0392 -0.0030
9 C -0.0342 0.0304 0.0122
10 C 0.0828 0.0123 -0.0266
11 C 0.0188 -0.0479 0.0634
12 C -0.0266 -0.0084 -0.0385
13 C 0.0084 0.0067 -0.0109
14 C -0.0618 0.0273 -0.0064
15 C 0.0164 0.0049 0.0368
16 C -0.0389 0.0094 0.0189
17 C 0.1271 0.0853 0.0350
18 C -0.0406 0.0375 0.0168
19 C -0.0758 0.0209 -0.0333
20 C -0.0406 0.0229 -0.0096
21 C -0.0532 0.0059 -0.0242
22 C -0.1212 -0.0150 -0.0193
23 C -0.1031 -0.0468 -0.0014
24 H 0.0080 -0.0087 -0.0098
25 H 0.0317 -0.0233 -0.0162
26 H 0.0924 0.0926 -0.0141
27 H 0.1104 0.0247 0.0883
28 H 0.0905 -0.0819 -0.0299
29 H 0.0476 -0.0475 0.0404
30 H 0.0024 -0.1208 0.0647
31 H 0.0098 -0.0197 0.1310
32 H -0.0436 -0.0494 -0.0360
33 H -0.0360 0.0076 -0.0807
34 H 0.0178 0.0324 -0.0215
35 H -0.0082 -0.0104 0.0010
36 H -0.1020 0.0171 -0.0048
37 H 0.0416 0.0124 0.0388
38 H 0.0548 0.0323 0.0351
39 H -0.1008 0.3873 -0.0282
40 H -0.3425 -0.2292 0.0946
41 H 0.3260 -0.1419 -0.0016
42 H 0.1731 0.2188 -0.0348
43 H 0.0955 0.1246 0.1918
44 H -0.0398 0.0461 0.0371
45 H 0.0997 -0.0212 -0.0316
46 H -0.0368 0.0206 -0.0090
47 H -0.1610 -0.0118 -0.0217
48 H 0.1622 -0.1330 -0.0590
49 H -0.1138 -0.0741 0.0131
Vibrational Mode 10
----------------------------------------------------
Harmonic frequency: 207.20 cm**-1
Reduced mass: 3.6344 amu
Force constant: 0.0919 mdyne/A
IR intensity: 62.2245 km/mol
Normal mode:
X Y Z
1 O 0.2644 -0.0691 0.0765
2 O 0.0224 0.0392 -0.0418
3 O -0.1027 0.0370 0.0002
4 C 0.0090 -0.0010 -0.0320
5 C 0.0060 -0.0060 -0.0014
6 C 0.0768 0.0528 0.0048
7 C 0.0205 -0.0094 -0.0300
8 C 0.0368 0.0790 -0.0472
9 C -0.0322 -0.0357 0.0344
10 C 0.0749 0.0250 0.0088
11 C -0.0307 -0.0282 -0.0215
12 C 0.0500 0.0205 -0.0014
13 C 0.1097 0.0353 0.0364
14 C -0.0595 -0.0489 0.0324
15 C -0.0656 -0.0431 0.0464
16 C -0.0061 -0.0192 0.0296
17 C 0.0250 -0.0433 -0.0148
18 C -0.0824 -0.0253 0.0162
19 C -0.0610 -0.0249 -0.0026
20 C -0.0911 -0.0060 0.0001
21 C -0.0999 -0.0037 0.0071
22 C -0.0306 0.0017 -0.0299
23 C -0.0566 0.0403 -0.0244
24 H 0.0348 0.0070 0.0018
25 H 0.0698 0.0398 -0.0037
26 H 0.0387 -0.0882 -0.0243
27 H -0.0527 0.0141 -0.0647
28 H 0.0501 0.1578 0.0080
29 H 0.0084 0.1111 -0.1327
30 H 0.0150 -0.0307 -0.0155
31 H -0.0786 -0.0078 -0.0431
32 H 0.0195 0.0268 0.0209
33 H 0.0745 0.0088 -0.0325
34 H 0.1610 -0.0133 0.0140
35 H 0.1293 0.0606 0.0930
36 H -0.0810 -0.0606 0.0327
37 H -0.1169 -0.0138 0.0413
38 H -0.0525 -0.0497 0.0936
39 H 0.0362 -0.2300 0.0275
40 H 0.1773 0.1204 -0.0053
41 H -0.1916 0.0730 0.0611
42 H 0.0285 -0.0850 0.0036
43 H 0.0422 -0.0571 -0.0610
44 H -0.1050 -0.0483 0.0048
45 H -0.3210 0.1963 -0.3385
46 H -0.0904 -0.0139 -0.0149
47 H 0.0055 -0.0052 -0.0486
48 H -0.2109 0.1801 -0.2656
49 H -0.0465 0.0707 -0.0347
Vibrational Mode 11
----------------------------------------------------
Harmonic frequency: 209.80 cm**-1
Reduced mass: 1.2478 amu
Force constant: 0.0324 mdyne/A
IR intensity: 210.7391 km/mol
Normal mode:
X Y Z
1 O -0.0090 0.0315 0.0212
2 O 0.0272 -0.0106 -0.0492
3 O -0.0321 0.0119 0.0044
4 C 0.0009 0.0003 -0.0124
5 C -0.0003 0.0028 0.0096
6 C 0.0178 0.0097 -0.0062
7 C 0.0022 -0.0100 -0.0127
8 C 0.0094 0.0227 -0.0176
9 C -0.0083 -0.0096 0.0137
10 C 0.0183 0.0190 -0.0036
11 C -0.0074 -0.0026 -0.0175
12 C 0.0209 0.0126 0.0245
13 C 0.0282 0.0055 0.0235
14 C -0.0178 -0.0137 0.0120
15 C -0.0223 -0.0116 0.0121
16 C 0.0082 0.0034 0.0105
17 C 0.0147 -0.0184 -0.0440
18 C -0.0252 -0.0105 -0.0019
19 C -0.0179 -0.0086 0.0007
20 C -0.0279 -0.0045 -0.0038
21 C -0.0310 -0.0008 0.0068
22 C -0.0072 -0.0013 -0.0130
23 C -0.0161 0.0118 -0.0089
24 H 0.0030 0.0160 0.0104
25 H 0.0153 0.0191 -0.0039
26 H 0.0055 -0.0286 -0.0100
27 H -0.0024 -0.0110 -0.0218
28 H 0.0160 0.0470 -0.0001
29 H 0.0002 0.0346 -0.0503
30 H 0.0121 0.0110 -0.0153
31 H -0.0209 -0.0028 -0.0398
32 H 0.0174 0.0343 0.0329
33 H 0.0348 -0.0000 0.0346
34 H 0.0313 -0.0169 0.0255
35 H 0.0301 0.0083 0.0348
36 H -0.0241 -0.0146 0.0121
37 H -0.0437 -0.0028 0.0102
38 H -0.0182 -0.0142 0.0290
39 H 0.0281 -0.0942 0.0073
40 H 0.0940 0.0691 -0.0065
41 H -0.0773 0.0475 0.0284
42 H 0.0060 -0.0933 -0.0140
43 H -0.0057 -0.0188 -0.1102
44 H -0.0331 -0.0228 -0.0158
45 H 0.5899 -0.2695 0.4527
46 H -0.0271 -0.0107 -0.0157
47 H 0.0057 -0.0047 -0.0237
48 H 0.3196 -0.1763 0.3724
49 H -0.0126 0.0211 -0.0134
Vibrational Mode 12
----------------------------------------------------
Harmonic frequency: 267.88 cm**-1
Reduced mass: 2.5906 amu
Force constant: 0.1095 mdyne/A
IR intensity: 7.1443 km/mol
Normal mode:
X Y Z
1 O 0.0076 0.0307 -0.0084
2 O 0.0972 -0.0908 0.0557
3 O -0.0027 -0.0058 -0.0193
4 C 0.0025 0.0043 0.0608
5 C -0.0296 0.0098 0.0386
6 C -0.0223 0.0530 -0.0172
7 C -0.0346 0.0392 0.0502
8 C 0.0350 -0.0596 0.0317
9 C -0.0308 -0.0101 0.0160
10 C 0.0356 0.0027 -0.0306
11 C -0.0094 0.0224 -0.0398
12 C 0.0154 0.0509 0.0365
13 C -0.0541 0.0681 -0.0167
14 C 0.0044 0.0130 0.0075
15 C 0.0502 -0.0689 -0.1666
16 C -0.0496 0.0306 0.0050
17 C 0.0594 -0.0017 -0.0305
18 C -0.0313 -0.0510 -0.0550
19 C -0.0202 0.0112 0.1028
20 C -0.0310 -0.0339 -0.0099
21 C -0.0237 0.0098 0.0819
22 C -0.0016 -0.0006 0.0346
23 C 0.0129 -0.0138 -0.0547
24 H -0.0485 -0.0057 0.0357
25 H -0.0639 0.0641 -0.0494
26 H -0.0628 0.0344 0.0757
27 H -0.0655 0.0519 0.0559
28 H 0.0572 -0.1294 -0.0143
29 H 0.0386 -0.0836 0.1098
30 H -0.1047 0.0994 -0.0559
31 H 0.0029 0.0078 -0.0619
32 H 0.0721 0.1099 0.0115
33 H 0.0593 0.0083 0.0901
34 H -0.1109 0.1056 0.0105
35 H -0.0717 0.0445 -0.0809
36 H 0.0863 0.1090 0.0015
37 H 0.1614 -0.2566 -0.1558
38 H 0.0342 -0.0059 -0.3879
39 H -0.0076 -0.2522 0.0578
40 H 0.1749 0.2135 -0.0724
41 H -0.3305 0.1430 0.0149
42 H 0.0341 0.0353 -0.0363
43 H 0.0370 0.0135 -0.0030
44 H -0.0319 -0.1019 -0.1718
45 H -0.0964 0.1206 -0.0915
46 H -0.0327 -0.0665 -0.0860
47 H 0.0055 -0.0025 0.0284
48 H 0.0728 -0.0830 -0.0653
49 H 0.0325 -0.0267 -0.1347
Vibrational Mode 13
----------------------------------------------------
Harmonic frequency: 271.09 cm**-1
Reduced mass: 2.8842 amu
Force constant: 0.1249 mdyne/A
IR intensity: 7.8672 km/mol
Normal mode:
X Y Z
1 O 0.0523 -0.0558 -0.0946
2 O -0.0709 0.0848 -0.0596
3 O -0.0071 0.0059 0.0263
4 C 0.0056 -0.0171 0.0717
5 C 0.0265 -0.0429 0.0565
6 C -0.0060 -0.0165 0.0644
7 C 0.0079 -0.0106 0.0765
8 C 0.0222 0.0983 0.0428
9 C 0.0093 0.0164 0.0828
10 C -0.0056 0.0221 0.0498
11 C -0.0293 -0.0173 -0.0143
12 C -0.0935 -0.0942 -0.1222
13 C 0.0035 -0.0218 -0.0356
14 C -0.0004 0.0238 0.0143
15 C 0.0304 -0.0470 -0.1276
16 C 0.0518 0.1113 0.0665
17 C -0.0144 0.0324 0.0442
18 C -0.0107 -0.0184 -0.0059
19 C 0.0042 -0.0110 0.0072
20 C -0.0115 -0.0324 -0.0446
21 C -0.0058 -0.0046 0.0200
22 C 0.0159 -0.0134 -0.0239
23 C 0.0070 -0.0008 -0.0050
24 H 0.0917 -0.1153 0.0614
25 H 0.0035 0.0160 0.0729
26 H 0.0211 0.0179 0.0584
27 H 0.0305 -0.0147 0.1016
28 H 0.0672 0.1732 0.0992
29 H 0.0025 0.1348 -0.0675
30 H -0.1208 0.0191 -0.0275
31 H -0.0016 -0.0278 -0.0005
32 H -0.1650 -0.3334 -0.1311
33 H -0.2004 0.0231 -0.3126
34 H 0.0857 0.0248 -0.0927
35 H 0.0060 -0.0176 -0.0125
36 H -0.0040 0.1351 0.0104
37 H 0.1196 -0.1910 -0.1181
38 H 0.0292 0.0089 -0.2969
39 H 0.0518 0.1684 0.0213
40 H 0.0268 0.1121 0.0157
41 H 0.0952 0.1317 0.1277
42 H 0.0402 0.0111 0.0335
43 H -0.0119 0.0306 0.0466
44 H -0.0193 -0.0451 -0.0532
45 H 0.1546 -0.2675 0.0157
46 H -0.0147 -0.0661 -0.1248
47 H 0.0290 -0.0212 -0.0533
48 H -0.0049 0.0505 0.0742
49 H 0.0092 0.0047 -0.0078
Vibrational Mode 14
----------------------------------------------------
Harmonic frequency: 271.47 cm**-1
Reduced mass: 2.8594 amu
Force constant: 0.1242 mdyne/A
IR intensity: 4.3085 km/mol
Normal mode:
X Y Z
1 O -0.0998 0.0270 0.0107
2 O 0.0359 -0.0416 0.0285
3 O -0.0543 0.0288 0.0469
4 C 0.0109 0.0168 -0.0422
5 C 0.0214 0.0250 0.0408
6 C 0.0169 -0.0238 -0.0239
7 C 0.0832 0.0481 -0.0206
8 C -0.0145 -0.0603 0.0005
9 C 0.0191 -0.0025 0.0999
10 C -0.0071 -0.0401 -0.0043
11 C 0.0114 0.0406 -0.1017
12 C -0.0225 0.0125 -0.0325
13 C -0.0776 0.0158 -0.0762
14 C -0.0240 -0.0192 0.0410
15 C -0.0618 0.0023 0.0416
16 C 0.1991 0.0363 0.0920
17 C 0.0325 -0.0010 0.0069
18 C -0.0241 -0.0084 0.0512
19 C 0.0027 -0.0532 -0.0594
20 C -0.0313 -0.0341 -0.0416
21 C -0.0342 -0.0317 -0.0322
22 C 0.0292 -0.0237 -0.0598
23 C -0.0123 0.0326 0.0277
24 H 0.1013 0.0535 0.0506
25 H 0.0456 -0.0463 -0.0036
26 H 0.1099 0.1724 -0.0851
27 H 0.1653 0.0358 0.0834
28 H -0.0547 -0.1124 -0.0396
29 H 0.0173 -0.0882 0.0704
30 H 0.1054 0.1513 -0.0945
31 H -0.0257 0.0152 -0.2375
32 H 0.0268 -0.0296 -0.0774
33 H -0.0561 0.0322 -0.0161
34 H -0.1196 0.1080 -0.0664
35 H -0.1268 -0.0420 -0.1475
36 H -0.0909 0.0026 0.0418
37 H -0.1836 0.0526 0.0305
38 H -0.0467 -0.0193 0.1384
39 H 0.2660 -0.1401 -0.0379
40 H 0.3833 0.1637 0.1074
41 H 0.1047 0.1306 0.1846
42 H 0.0322 0.0431 -0.0102
43 H 0.0358 0.0018 0.0454
44 H -0.0427 -0.0128 0.0743
45 H -0.1592 0.1356 -0.0504
46 H -0.0306 -0.0558 -0.0880
47 H 0.0701 -0.0349 -0.0949
48 H -0.0286 -0.0093 -0.1181
49 H -0.0164 0.0755 0.0781
Vibrational Mode 15
----------------------------------------------------
Harmonic frequency: 294.51 cm**-1
Reduced mass: 3.1300 amu
Force constant: 0.1600 mdyne/A
IR intensity: 8.9934 km/mol
Normal mode:
X Y Z
1 O 0.0007 -0.0763 -0.0770
2 O -0.0165 0.0357 -0.0366
3 O -0.0106 -0.0101 -0.0853
4 C -0.0015 0.0224 0.0010
5 C -0.0123 0.0059 -0.0558
6 C -0.0005 -0.0284 0.0391
7 C 0.0822 0.0733 0.0388
8 C -0.0099 0.0206 0.0278
9 C 0.0025 -0.0270 -0.1091
10 C -0.0095 -0.0354 0.0475
11 C -0.0433 -0.0054 0.0130
12 C -0.0151 0.0015 -0.0203
13 C -0.0436 -0.0056 -0.0313
14 C -0.0046 -0.0481 -0.0239
15 C -0.0456 -0.0193 0.0151
16 C 0.1445 -0.0868 -0.1112
17 C 0.0495 0.0343 0.0655
18 C -0.0056 0.0188 -0.0280
19 C -0.0433 0.0227 0.1126
20 C -0.0040 0.0713 0.1438
21 C -0.0397 0.0207 0.0640
22 C -0.0357 0.0329 0.1078
23 C -0.0049 0.0014 -0.0584
24 H -0.0485 0.0004 -0.0601
25 H 0.0281 -0.0329 0.0603
26 H 0.0997 0.2168 -0.0259
27 H 0.2006 0.0480 0.1526
28 H -0.0292 0.0511 0.0471
29 H 0.0022 0.0286 -0.0084
30 H -0.0486 -0.0316 0.0138
31 H -0.0684 0.0162 0.0347
32 H 0.0127 0.0463 -0.0275
33 H -0.0081 -0.0141 0.0292
34 H -0.0485 0.0507 -0.0368
35 H -0.0608 -0.0270 -0.0612
36 H 0.1014 -0.1320 -0.0230
37 H -0.0571 0.0169 0.0137
38 H -0.0633 -0.0441 0.0517
39 H 0.2048 -0.3181 -0.1785
40 H 0.3482 0.0348 -0.0424
41 H 0.0093 -0.0283 -0.1020
42 H 0.1218 0.1123 0.0085
43 H 0.0934 0.0258 0.1675
44 H -0.0075 0.0332 0.0112
45 H 0.0940 -0.2420 0.0173
46 H 0.0288 0.1155 0.2910
47 H -0.0437 0.0487 0.1734
48 H 0.0189 0.0126 -0.0247
49 H 0.0198 -0.0145 -0.1592
Vibrational Mode 16
----------------------------------------------------
Harmonic frequency: 301.77 cm**-1
Reduced mass: 2.9889 amu
Force constant: 0.1604 mdyne/A
IR intensity: 3.0036 km/mol
Normal mode:
X Y Z
1 O -0.0280 0.0551 0.0173
2 O -0.0214 -0.0112 0.0322
3 O 0.0069 -0.0284 -0.0130
4 C -0.0079 -0.0406 0.0005
5 C 0.0191 -0.0333 0.0426
6 C -0.0056 0.0212 -0.0479
7 C -0.0554 -0.0427 -0.0224
8 C -0.0024 -0.0296 -0.0285
9 C 0.0186 0.0308 0.0330
10 C -0.0126 0.0279 -0.0572
11 C 0.0189 -0.0296 0.0144
12 C 0.0271 -0.0330 -0.0096
13 C 0.1024 -0.0232 0.0328
14 C -0.0072 0.0545 0.0161
15 C 0.0308 0.0253 -0.0158
16 C 0.2217 -0.0321 0.0368
17 C -0.0957 -0.0489 -0.0724
18 C -0.0104 0.0105 -0.0615
19 C -0.0531 0.0927 0.0909
20 C -0.0064 0.0480 -0.0087
21 C -0.0138 0.0743 0.0860
22 C -0.1039 0.0237 0.0281
23 C -0.0492 -0.0552 -0.0602
24 H 0.0529 -0.0500 0.0450
25 H -0.0307 0.0415 -0.0659
26 H -0.0425 -0.0769 -0.0156
27 H -0.1062 -0.0256 -0.0425
28 H 0.0269 -0.0638 -0.0495
29 H -0.0178 -0.0371 0.0082
30 H -0.0014 -0.0537 0.0129
31 H 0.0567 -0.0385 0.0504
32 H -0.0269 -0.0901 0.0127
33 H 0.0245 -0.0167 -0.0748
34 H 0.1815 -0.1517 0.0085
35 H 0.1656 0.0511 0.1350
36 H 0.0410 0.0630 0.0145
37 H 0.0499 -0.0119 -0.0142
38 H 0.0615 0.0578 -0.0504
39 H 0.2368 0.0701 -0.1134
40 H 0.1664 -0.1219 0.1947
41 H 0.4000 -0.1134 0.0222
42 H -0.1866 -0.1595 0.0038
43 H -0.1387 -0.0460 -0.2116
44 H -0.0258 -0.0612 -0.2003
45 H -0.1092 0.1726 -0.0589
46 H -0.0120 0.0131 -0.0940
47 H -0.1684 0.0266 0.0149
48 H -0.0600 0.0175 0.0689
49 H -0.0428 -0.1259 -0.1430
Vibrational Mode 17
----------------------------------------------------
Harmonic frequency: 319.21 cm**-1
Reduced mass: 2.5694 amu
Force constant: 0.1543 mdyne/A
IR intensity: 1.4959 km/mol
Normal mode:
X Y Z
1 O -0.0270 0.0262 0.0125
2 O -0.0164 -0.0075 0.0148
3 O -0.0255 0.0048 -0.0456
4 C -0.0073 -0.0513 -0.0231
5 C 0.0287 -0.0546 0.0092
6 C 0.0081 0.0023 -0.0281
7 C 0.0189 0.0117 -0.0150
8 C -0.0136 0.0026 -0.0302
9 C 0.0237 -0.0228 0.0008
10 C -0.0091 0.0049 -0.0220
11 C -0.0513 -0.1037 0.0162
12 C 0.1078 -0.0152 0.0737
13 C 0.0087 -0.0020 -0.0026
14 C -0.0084 -0.0400 -0.0188
15 C -0.0019 -0.0770 -0.0732
16 C 0.0373 0.2135 -0.0299
17 C -0.0383 -0.0148 -0.0205
18 C -0.0013 0.0270 0.0602
19 C -0.0025 -0.0392 -0.0340
20 C -0.0033 0.0457 0.1207
21 C -0.0223 -0.0283 -0.0467
22 C 0.0090 0.0041 0.0328
23 C -0.0061 0.0295 0.0155
24 H 0.0190 -0.0262 0.0090
25 H 0.0084 -0.0035 -0.0276
26 H 0.0613 0.0721 -0.0697
27 H 0.0373 0.0206 0.0669
28 H 0.0050 0.0439 -0.0009
29 H -0.0343 0.0213 -0.0756
30 H -0.1279 -0.2093 0.0115
31 H -0.0470 -0.0634 0.1407
32 H 0.1764 0.1291 0.0612
33 H 0.1750 -0.0888 0.1866
34 H -0.0778 0.0109 0.0465
35 H 0.0134 -0.0022 -0.0829
36 H -0.0297 0.0092 -0.0198
37 H 0.0582 -0.1218 -0.0652
38 H 0.0010 -0.0501 -0.1473
39 H 0.0137 0.4060 -0.0882
40 H -0.0721 0.1816 -0.1645
41 H 0.1669 0.2664 0.1323
42 H -0.0687 -0.0472 0.0035
43 H -0.0449 -0.0171 -0.0666
44 H 0.0003 0.0975 0.2243
45 H -0.0521 0.0846 -0.0162
46 H 0.0151 0.1122 0.2969
47 H 0.0267 0.0149 0.0866
48 H -0.0418 0.0083 -0.0025
49 H -0.0034 0.0602 0.0323
Vibrational Mode 18
----------------------------------------------------
Harmonic frequency: 333.42 cm**-1
Reduced mass: 2.4191 amu
Force constant: 0.1584 mdyne/A
IR intensity: 2.8188 km/mol
Normal mode:
X Y Z
1 O 0.0317 0.0490 -0.0357
2 O 0.0667 -0.0517 0.0167
3 O -0.0062 0.0127 -0.0167
4 C -0.0157 0.0352 0.0155
5 C -0.0456 0.0398 -0.0047
6 C -0.0273 0.0335 0.0256
7 C -0.0091 0.0501 0.0246
8 C 0.0109 -0.0281 0.0118
9 C -0.0087 -0.0050 -0.0476
10 C 0.0318 0.0482 -0.0305
11 C -0.0422 0.0378 -0.0158
12 C -0.1554 -0.0240 -0.0116
13 C 0.0349 0.0069 0.1383
14 C 0.0001 -0.0395 -0.0194
15 C -0.0509 -0.0120 -0.0073
16 C 0.0343 0.0138 -0.0555
17 C -0.0079 -0.0436 -0.0866
18 C 0.0086 0.0102 0.0165
19 C 0.0249 -0.0708 -0.0045
20 C 0.0095 -0.0180 0.0635
21 C -0.0059 -0.0565 -0.0183
22 C 0.0782 -0.0147 0.0248
23 C 0.0481 0.0362 0.0175
24 H -0.0721 0.0609 -0.0083
25 H -0.0685 -0.0224 -0.0105
26 H -0.0009 0.0860 0.0066
27 H 0.0229 0.0427 0.0492
28 H 0.0184 -0.1369 -0.0618
29 H -0.0032 -0.0612 0.1311
30 H -0.0422 0.0774 -0.0178
31 H -0.0657 0.0384 -0.0522
32 H -0.3316 -0.2678 0.0500
33 H -0.2572 0.1023 -0.2593
34 H 0.1827 -0.1259 0.0728
35 H 0.0883 0.0749 0.2990
36 H 0.0184 -0.0618 -0.0184
37 H -0.0696 0.0059 -0.0086
38 H -0.0789 -0.0392 0.0153
39 H 0.0230 0.1270 -0.1001
40 H -0.0427 -0.0431 -0.0456
41 H 0.1514 -0.0146 -0.0298
42 H -0.0742 -0.1627 -0.0158
43 H -0.0811 -0.0256 -0.2148
44 H 0.0281 0.0696 0.1217
45 H -0.0959 0.1048 -0.1255
46 H 0.0437 0.0108 0.1754
47 H 0.1344 -0.0131 0.0547
48 H 0.0945 -0.0639 0.0979
49 H 0.0571 0.0857 0.0282
Vibrational Mode 19
----------------------------------------------------
Harmonic frequency: 357.10 cm**-1
Reduced mass: 2.8193 amu
Force constant: 0.2118 mdyne/A
IR intensity: 0.5143 km/mol
Normal mode:
X Y Z
1 O 0.0243 0.0653 0.0204
2 O -0.0840 0.0434 -0.0018
3 O 0.0168 -0.0054 0.0142
4 C 0.0517 -0.0103 -0.1116
5 C -0.0306 0.0433 -0.0302
6 C 0.0476 -0.0269 -0.0091
7 C 0.1388 0.0729 -0.0903
8 C 0.0045 -0.0122 -0.0668
9 C -0.0361 -0.0137 0.0189
10 C 0.0226 0.0473 -0.0262
11 C 0.0602 -0.0939 0.0865
12 C -0.1135 -0.0040 0.0553
13 C -0.0967 0.0171 0.0754
14 C 0.0057 0.0029 0.0118
15 C 0.1111 -0.0520 -0.0010
16 C -0.0196 -0.0275 0.0209
17 C -0.0757 0.0222 -0.0000
18 C -0.0191 -0.0380 0.0042
19 C 0.0060 0.0118 0.0178
20 C -0.0200 -0.0329 -0.0291
21 C 0.0126 0.0056 0.0207
22 C 0.0030 -0.0033 -0.0004
23 C 0.0103 -0.0147 -0.0052
24 H -0.0150 0.1728 -0.0246
25 H 0.0797 -0.1811 0.0096
26 H 0.1787 0.1975 -0.1736
27 H 0.2399 0.0576 0.0421
28 H -0.0116 -0.0492 -0.0939
29 H -0.0364 -0.0184 -0.0137
30 H 0.0152 -0.3394 0.0918
31 H 0.0395 -0.0089 0.3037
32 H -0.1627 -0.0661 0.0737
33 H -0.1411 0.0309 -0.0107
34 H -0.1282 0.0798 0.0819
35 H -0.1573 -0.0505 0.0301
36 H -0.0005 0.0193 0.0116
37 H 0.2189 -0.1164 0.0085
38 H 0.1286 -0.0037 -0.1086
39 H 0.0178 -0.2066 0.0157
40 H 0.1294 0.0813 0.0092
41 H -0.1531 0.0350 0.0364
42 H -0.0943 -0.0480 0.0349
43 H -0.1289 0.0383 -0.0783
44 H -0.0256 -0.0580 -0.0342
45 H 0.0411 0.0998 0.0227
46 H -0.0463 -0.0448 -0.0936
47 H -0.0017 -0.0059 -0.0137
48 H -0.0647 0.0359 0.0661
49 H 0.0107 -0.0264 -0.0167
Vibrational Mode 20
----------------------------------------------------
Harmonic frequency: 367.61 cm**-1
Reduced mass: 3.3827 amu
Force constant: 0.2693 mdyne/A
IR intensity: 4.3510 km/mol
Normal mode:
X Y Z
1 O 0.1199 0.0084 0.1745
2 O 0.0760 -0.0193 -0.0035
3 O 0.0520 -0.0054 -0.0018
4 C -0.0618 -0.0519 -0.0300
5 C -0.0508 -0.0269 0.0522
6 C -0.0547 -0.0058 -0.0251
7 C -0.1227 -0.0802 -0.0540
8 C -0.0243 0.0426 -0.0927
9 C -0.0030 0.0079 -0.0068
10 C 0.0156 0.0065 -0.0354
11 C -0.0434 -0.0498 0.0106
12 C -0.1216 -0.0447 0.0058
13 C -0.1691 0.0141 -0.0228
14 C 0.0039 0.0129 -0.0203
15 C -0.0280 0.0245 -0.0108
16 C 0.1040 0.0154 -0.0135
17 C 0.0976 0.0875 0.0078
18 C 0.0165 -0.0028 -0.0223
19 C 0.0219 0.0142 -0.0035
20 C 0.0239 0.0134 0.0308
21 C 0.0433 0.0102 0.0041
22 C 0.0193 0.0129 0.0164
23 C 0.0334 -0.0065 0.0103
24 H -0.0455 -0.0030 0.0516
25 H -0.0945 -0.0455 -0.0568
26 H -0.0975 -0.1982 -0.0316
27 H -0.2308 -0.0513 -0.1306
28 H 0.0066 0.1485 -0.0170
29 H -0.0509 0.0856 -0.2141
30 H -0.0659 -0.1193 0.0112
31 H -0.0064 -0.0446 0.0864
32 H -0.0869 -0.1089 -0.0330
33 H -0.1455 -0.0180 -0.0323
34 H -0.2327 0.1278 -0.0044
35 H -0.2292 -0.0569 -0.1203
36 H 0.0141 0.0121 -0.0196
37 H -0.0341 0.0615 -0.0105
38 H -0.0230 0.0139 0.0293
39 H 0.1045 0.0980 -0.0886
40 H 0.0458 -0.0384 0.0334
41 H 0.1971 -0.0117 0.0043
42 H 0.1523 0.2808 -0.0899
43 H 0.1410 0.0941 0.2076
44 H 0.0247 0.0056 -0.0201
45 H 0.1667 0.1081 0.1808
46 H 0.0148 0.0326 0.0595
47 H 0.0081 0.0164 0.0302
48 H 0.0766 -0.0309 -0.1509
49 H 0.0292 -0.0225 0.0120
Vibrational Mode 21
----------------------------------------------------
Harmonic frequency: 377.12 cm**-1
Reduced mass: 2.3421 amu
Force constant: 0.1963 mdyne/A
IR intensity: 3.4510 km/mol
Normal mode:
X Y Z
1 O -0.0342 0.1178 -0.0148
2 O 0.0130 -0.0390 0.0088
3 O -0.0006 -0.0100 -0.0140
4 C 0.0453 -0.0323 0.0483
5 C 0.0207 -0.0403 0.0303
6 C 0.0395 -0.0299 0.0730
7 C 0.0308 -0.0622 0.0441
8 C 0.0580 0.1370 0.0314
9 C 0.0196 -0.0293 -0.0356
10 C 0.0451 0.0695 0.0413
11 C 0.0570 -0.0014 -0.0527
12 C -0.0221 -0.0583 0.0005
13 C -0.0911 0.0057 -0.0345
14 C 0.0096 -0.0369 -0.0073
15 C 0.0121 -0.0222 0.0473
16 C -0.0265 -0.0210 -0.0433
17 C -0.0240 -0.0507 -0.0410
18 C -0.0008 -0.0161 -0.0325
19 C -0.0089 0.0251 -0.0196
20 C -0.0010 0.0431 0.0316
21 C -0.0006 0.0236 -0.0130
22 C -0.0415 0.0111 0.0024
23 C -0.0286 -0.0117 0.0000
24 H -0.0102 -0.0609 0.0244
25 H 0.0543 -0.0574 0.0818
26 H 0.0133 -0.1103 0.0754
27 H -0.0122 -0.0540 -0.0014
28 H 0.1074 0.2861 0.1377
29 H 0.0174 0.2031 -0.1617
30 H 0.1309 0.1486 -0.0497
31 H 0.0464 -0.0481 -0.2096
32 H 0.0072 -0.0904 -0.0272
33 H -0.0437 -0.0402 -0.0128
34 H -0.2002 0.2355 -0.0109
35 H -0.1936 -0.1153 -0.2367
36 H 0.0038 -0.0871 -0.0062
37 H -0.0645 0.0390 0.0396
38 H 0.0261 -0.0401 0.1326
39 H -0.0367 -0.0435 0.0131
40 H -0.0276 -0.0076 -0.0851
41 H -0.0819 -0.0048 -0.0532
42 H -0.0648 -0.2753 0.0651
43 H -0.1325 -0.0308 -0.2711
44 H -0.0248 -0.0264 -0.0169
45 H -0.1778 0.2265 -0.1273
46 H -0.0133 0.0737 0.0840
47 H -0.0742 0.0170 0.0146
48 H 0.0281 -0.0434 0.0724
49 H -0.0342 -0.0291 0.0048
Vibrational Mode 22
----------------------------------------------------
Harmonic frequency: 381.44 cm**-1
Reduced mass: 2.7142 amu
Force constant: 0.2327 mdyne/A
IR intensity: 3.4775 km/mol
Normal mode:
X Y Z
1 O -0.1342 0.0101 0.0371
2 O 0.1000 -0.0598 -0.0001
3 O -0.0231 0.0221 0.0101
4 C 0.0024 0.0694 -0.0341
5 C 0.0407 0.0541 -0.0388
6 C 0.0082 -0.0512 0.0226
7 C 0.0273 -0.0052 -0.0322
8 C -0.0036 0.1390 -0.0304
9 C 0.0188 0.0507 0.0100
10 C -0.0142 -0.0611 0.0400
11 C -0.1096 -0.0357 0.1004
12 C -0.0069 0.0155 -0.0421
13 C 0.0363 -0.0592 -0.0131
14 C -0.0223 0.0195 0.0041
15 C -0.0412 0.0026 -0.0405
16 C -0.0150 -0.0264 0.0244
17 C 0.0649 -0.0794 -0.0193
18 C 0.0370 0.0441 0.0031
19 C -0.0140 -0.0203 0.0473
20 C 0.0350 -0.0226 -0.0532
21 C -0.0236 -0.0147 0.0393
22 C 0.0304 -0.0002 0.0034
23 C 0.0190 0.0235 -0.0241
24 H 0.0704 0.0480 -0.0344
25 H 0.0467 -0.0400 0.0507
26 H 0.0283 -0.0357 -0.0253
27 H 0.0578 -0.0274 -0.0862
28 H -0.0532 0.3676 0.1204
29 H 0.0665 0.2013 -0.2897
30 H -0.2223 -0.3020 0.0982
31 H -0.1330 0.0690 0.3691
32 H -0.0247 0.0091 -0.0299
33 H -0.0475 0.0420 -0.0289
34 H 0.0944 -0.0989 -0.0402
35 H 0.0447 -0.0448 0.0614
36 H 0.0014 0.0438 0.0034
37 H 0.0666 -0.0656 -0.0305
38 H -0.0577 0.0235 -0.1409
39 H -0.0144 -0.0769 0.0626
40 H 0.0062 -0.0248 0.0630
41 H -0.0539 -0.0545 -0.0421
42 H 0.0560 -0.1177 -0.0001
43 H 0.0834 -0.0960 -0.0569
44 H 0.0468 0.0341 -0.0362
45 H -0.1729 0.1347 -0.0165
46 H 0.0829 -0.0830 -0.1200
47 H 0.0726 -0.0083 -0.0153
48 H 0.0013 -0.0038 -0.1299
49 H 0.0325 0.0412 -0.0565
Vibrational Mode 23
----------------------------------------------------
Harmonic frequency: 416.85 cm**-1
Reduced mass: 3.9118 amu
Force constant: 0.4005 mdyne/A
IR intensity: 1.4651 km/mol
Normal mode:
X Y Z
1 O -0.0139 -0.0277 -0.0183
2 O 0.0670 -0.0347 -0.0043
3 O 0.1617 -0.0046 0.0287
4 C -0.0719 -0.0265 -0.0377
5 C -0.0134 -0.0646 -0.0053
6 C -0.0293 0.0331 0.0117
7 C 0.0470 0.1249 0.0217
8 C -0.0671 0.0213 -0.0281
9 C -0.0246 -0.0811 0.0541
10 C -0.0178 -0.0152 0.0093
11 C -0.1070 -0.0383 -0.0533
12 C 0.0047 -0.0653 0.0196
13 C 0.0405 0.0090 0.0601
14 C -0.0134 -0.0376 0.0438
15 C -0.1066 -0.0491 0.0050
16 C -0.0564 0.0012 0.0530
17 C 0.0406 -0.0206 -0.0249
18 C 0.0226 -0.1285 -0.0079
19 C 0.0245 0.1635 -0.0760
20 C 0.0266 0.0760 -0.0046
21 C 0.1509 0.1320 -0.0390
22 C -0.0738 0.0884 -0.0510
23 C 0.0030 -0.0423 0.0346
24 H 0.0200 -0.0273 0.0005
25 H -0.0290 0.0100 0.0089
26 H 0.1106 0.3551 -0.1168
27 H 0.1896 0.1145 0.2630
28 H -0.0665 0.0938 0.0206
29 H -0.0859 0.0501 -0.1089
30 H -0.0981 -0.0254 -0.0518
31 H -0.1168 -0.0362 -0.0648
32 H -0.0393 -0.0917 0.0432
33 H 0.0219 -0.0605 -0.0528
34 H 0.0851 -0.0750 0.0474
35 H 0.1149 0.0903 0.1048
36 H -0.0610 -0.0330 0.0424
37 H -0.1951 -0.0358 -0.0023
38 H -0.1332 -0.0835 0.0559
39 H -0.0456 -0.0458 0.0533
40 H 0.0012 0.0686 -0.0303
41 H -0.1028 0.0674 0.1251
42 H 0.0395 -0.0071 -0.0305
43 H 0.0590 -0.0275 -0.0060
44 H -0.0326 -0.2022 -0.0982
45 H -0.0789 -0.0287 -0.0577
46 H -0.1483 0.1524 -0.0783
47 H -0.2144 0.0951 -0.0693
48 H 0.0736 -0.0396 -0.0075
49 H -0.0430 -0.1683 0.0896
Vibrational Mode 24
----------------------------------------------------
Harmonic frequency: 434.14 cm**-1
Reduced mass: 2.4454 amu
Force constant: 0.2716 mdyne/A
IR intensity: 5.8690 km/mol
Normal mode:
X Y Z
1 O 0.0702 0.0261 -0.0613
2 O -0.0185 -0.0060 -0.0193
3 O 0.0041 0.0153 0.0192
4 C -0.0357 -0.0696 -0.0184
5 C 0.0011 -0.0605 -0.0003
6 C 0.0465 -0.0014 0.0489
7 C 0.0323 -0.0260 0.0118
8 C -0.0428 -0.0592 0.0282
9 C 0.0079 0.0663 -0.0005
10 C 0.0312 0.0638 0.0284
11 C -0.1017 -0.0931 -0.0332
12 C 0.0415 -0.0485 0.0316
13 C -0.0291 0.0196 -0.0085
14 C -0.0204 0.0694 -0.0275
15 C -0.1163 0.1045 -0.0410
16 C -0.0135 -0.0276 0.0186
17 C -0.0043 0.0108 -0.0025
18 C 0.0422 0.0851 0.0246
19 C -0.0058 -0.0104 0.0435
20 C 0.0480 -0.0254 -0.0668
21 C 0.0013 -0.0120 0.0340
22 C 0.0343 0.0012 0.0042
23 C 0.0316 0.0121 -0.0170
24 H -0.0084 -0.0526 -0.0006
25 H 0.0592 -0.0301 0.0567
26 H 0.0708 -0.0121 -0.0307
27 H 0.0094 -0.0055 0.0728
28 H -0.0326 -0.1914 -0.0602
29 H -0.1289 -0.0879 0.1870
30 H -0.1749 -0.2102 -0.0348
31 H -0.0349 -0.0766 0.1228
32 H 0.0826 0.0253 0.0207
33 H 0.1006 -0.1000 0.0753
34 H -0.1269 0.1731 0.0214
35 H -0.0856 -0.0502 -0.1682
36 H 0.0230 0.0966 -0.0270
37 H -0.2055 0.2114 -0.0466
38 H -0.0526 0.0924 0.1202
39 H -0.0043 -0.1147 0.0520
40 H 0.0345 -0.0118 0.0718
41 H -0.0744 -0.0422 -0.0417
42 H -0.0007 -0.0972 0.0370
43 H -0.0713 0.0291 -0.0986
44 H 0.0809 0.1010 -0.0035
45 H -0.1778 0.0303 -0.2114
46 H 0.0994 -0.0871 -0.1339
47 H 0.0707 -0.0071 -0.0159
48 H 0.2395 -0.1497 0.3641
49 H 0.0405 0.0173 -0.0437
Vibrational Mode 25
----------------------------------------------------
Harmonic frequency: 447.30 cm**-1
Reduced mass: 2.5922 amu
Force constant: 0.3056 mdyne/A
IR intensity: 4.5620 km/mol
Normal mode:
X Y Z
1 O -0.0129 0.0083 0.0330
2 O 0.0292 -0.0116 0.0173
3 O -0.0087 -0.0239 -0.0050
4 C -0.0311 -0.0606 0.0127
5 C -0.0143 -0.0989 -0.0071
6 C -0.0446 0.0094 -0.0224
7 C 0.0303 0.0960 0.0543
8 C -0.0045 0.0592 -0.0426
9 C -0.0359 -0.0018 -0.0104
10 C -0.0125 -0.0119 -0.0286
11 C 0.0560 0.0182 -0.0243
12 C 0.0290 -0.0984 0.0256
13 C 0.0231 -0.0286 0.0267
14 C 0.0504 0.0930 -0.0829
15 C 0.0406 0.1694 -0.0238
16 C -0.0252 -0.0072 -0.0118
17 C -0.0018 -0.0018 -0.0281
18 C -0.0928 0.0187 0.0281
19 C 0.0257 -0.0426 0.0231
20 C -0.0899 -0.0713 -0.0016
21 C -0.0206 -0.0354 0.0245
22 C 0.0317 -0.0445 0.0350
23 C 0.0191 -0.0218 -0.0011
24 H -0.0182 -0.1025 -0.0075
25 H -0.0735 0.0107 -0.0450
26 H 0.0529 0.3579 -0.0543
27 H 0.1833 0.0822 0.2960
28 H 0.0574 0.2324 0.0803
29 H -0.0161 0.1260 -0.2548
30 H 0.0534 0.0722 -0.0265
31 H 0.1695 -0.0524 -0.0445
32 H 0.0253 -0.0481 0.0405
33 H 0.0670 -0.1257 0.0272
34 H 0.0311 -0.0938 0.0331
35 H 0.0941 0.0466 0.0336
36 H 0.0927 0.1359 -0.0810
37 H -0.0018 0.3326 -0.0256
38 H 0.0716 0.1340 0.1428
39 H -0.0102 -0.0489 -0.0343
40 H 0.0265 0.0325 -0.0221
41 H -0.0439 0.0291 0.0296
42 H -0.0188 0.0337 -0.0342
43 H 0.0213 -0.0082 -0.0031
44 H -0.0552 0.0418 0.0249
45 H 0.1120 0.0143 0.1068
46 H -0.0843 -0.0836 -0.0274
47 H 0.0547 -0.0438 0.0454
48 H -0.1392 0.0813 -0.2478
49 H 0.0307 0.0041 -0.0193
Vibrational Mode 26
----------------------------------------------------
Harmonic frequency: 454.30 cm**-1
Reduced mass: 2.5587 amu
Force constant: 0.3111 mdyne/A
IR intensity: 9.2926 km/mol
Normal mode:
X Y Z
1 O 0.0224 0.0277 0.0579
2 O -0.0173 0.0159 0.0358
3 O -0.0563 0.0269 0.0135
4 C 0.0485 -0.0083 0.0400
5 C 0.0792 -0.0186 0.0190
6 C -0.0544 -0.0233 -0.0503
7 C 0.0133 0.0537 0.0410
8 C 0.0633 -0.0247 0.0015
9 C 0.0841 0.0446 -0.0216
10 C 0.0033 0.0007 -0.0711
11 C -0.0318 -0.0351 -0.0488
12 C 0.0009 -0.0931 0.0364
13 C -0.0245 -0.0573 0.0232
14 C -0.0242 -0.0413 0.0347
15 C -0.0619 -0.0686 0.0009
16 C -0.0482 -0.0259 -0.0105
17 C -0.0417 0.0301 -0.0275
18 C 0.1103 0.0899 -0.0032
19 C -0.0423 0.0059 0.0358
20 C 0.1084 0.0495 -0.0708
21 C -0.0380 0.0070 0.0098
22 C -0.0230 0.0139 -0.0205
23 C -0.0301 0.0259 -0.0334
24 H 0.0461 -0.0129 0.0148
25 H -0.1059 -0.0398 -0.0894
26 H -0.0515 0.2159 0.0453
27 H 0.1243 0.0282 0.1347
28 H 0.1061 -0.0838 -0.0348
29 H 0.0860 -0.0452 0.0513
30 H -0.0174 0.0645 -0.0509
31 H -0.0697 -0.0429 -0.1371
32 H -0.0266 -0.1739 0.0338
33 H -0.0616 -0.0372 -0.0137
34 H -0.0571 -0.0869 0.0471
35 H 0.0140 -0.0184 -0.0074
36 H -0.0095 -0.0761 0.0337
37 H -0.1213 -0.1114 -0.0046
38 H -0.0347 -0.0488 -0.0016
39 H -0.0716 -0.0934 0.1368
40 H -0.0472 -0.0193 -0.0292
41 H -0.1545 -0.0559 -0.1199
42 H -0.0706 0.0943 -0.0389
43 H -0.0268 0.0314 0.0120
44 H 0.0886 0.0903 0.0321
45 H 0.3199 -0.0054 0.2458
46 H 0.1897 -0.0056 -0.0733
47 H -0.0048 0.0058 -0.0508
48 H -0.2959 0.1702 -0.4011
49 H -0.0214 0.0324 -0.0591
Vibrational Mode 27
----------------------------------------------------
Harmonic frequency: 475.53 cm**-1
Reduced mass: 1.4137 amu
Force constant: 0.1883 mdyne/A
IR intensity: 16.0136 km/mol
Normal mode:
X Y Z
1 O 0.0106 -0.0252 0.0671
2 O -0.0157 0.0115 -0.0319
3 O -0.0296 0.0011 0.0026
4 C 0.0122 0.0179 0.0068
5 C 0.0349 -0.0076 -0.0107
6 C -0.0587 -0.0182 -0.0324
7 C -0.0082 0.0482 0.0046
8 C 0.0062 0.0195 -0.0148
9 C 0.0269 -0.0037 -0.0064
10 C -0.0289 -0.0223 -0.0316
11 C 0.0306 0.0290 0.0029
12 C 0.0079 -0.0434 0.0039
13 C -0.0047 -0.0524 -0.0034
14 C 0.0136 -0.0163 0.0106
15 C 0.0321 -0.0236 0.0097
16 C -0.0095 0.0013 -0.0078
17 C 0.0093 0.0472 0.0036
18 C 0.0108 0.0185 0.0074
19 C -0.0083 -0.0025 0.0123
20 C 0.0080 0.0100 -0.0187
21 C -0.0220 -0.0005 -0.0012
22 C -0.0133 -0.0075 -0.0041
23 C -0.0195 0.0005 -0.0106
24 H 0.0341 -0.0071 -0.0105
25 H -0.0690 -0.0285 -0.0414
26 H -0.0365 0.1509 -0.0033
27 H 0.0714 0.0280 0.0568
28 H 0.0066 0.0643 0.0159
29 H 0.0422 0.0273 -0.0668
30 H 0.0582 0.0887 0.0029
31 H 0.0185 0.0130 -0.0638
32 H 0.0107 -0.0453 0.0012
33 H -0.0216 -0.0258 0.0213
34 H 0.0110 -0.1208 -0.0002
35 H 0.0521 0.0106 0.0317
36 H 0.0153 -0.0283 0.0102
37 H 0.0550 -0.0612 0.0109
38 H 0.0175 -0.0166 -0.0399
39 H -0.0168 -0.0019 0.0246
40 H -0.0132 0.0064 -0.0308
41 H -0.0294 0.0025 -0.0173
42 H 0.0298 0.1571 -0.0553
43 H 0.0324 0.0518 0.1278
44 H -0.0039 0.0206 0.0375
45 H -0.3607 0.2165 -0.2134
46 H 0.0259 0.0010 -0.0118
47 H -0.0133 -0.0091 -0.0136
48 H 0.4165 -0.2321 0.5989
49 H -0.0152 0.0084 -0.0192
Vibrational Mode 28
----------------------------------------------------
Harmonic frequency: 506.43 cm**-1
Reduced mass: 3.4980 amu
Force constant: 0.5286 mdyne/A
IR intensity: 0.4333 km/mol
Normal mode:
X Y Z
1 O 0.0490 0.0521 0.0467
2 O -0.0388 0.0168 0.0070
3 O 0.0170 -0.0117 -0.0745
4 C 0.0284 0.1073 0.0390
5 C 0.0657 0.0436 0.0349
6 C 0.0180 -0.1177 -0.0388
7 C 0.0600 -0.0353 0.0247
8 C 0.0667 -0.0249 0.0092
9 C 0.0265 -0.0250 0.0621
10 C 0.0303 0.0153 -0.0657
11 C -0.0957 0.0901 0.0460
12 C 0.0222 -0.0060 -0.0224
13 C 0.0001 -0.1404 -0.0627
14 C -0.0049 0.0218 -0.0734
15 C -0.0798 0.0999 -0.0444
16 C -0.0375 -0.0059 0.0817
17 C -0.0372 0.0362 -0.0191
18 C -0.0312 -0.1302 -0.1221
19 C 0.0169 -0.0314 -0.0937
20 C -0.0344 0.0155 0.1413
21 C -0.0022 -0.0009 0.0285
22 C -0.0005 0.0119 0.0427
23 C 0.0007 0.0165 0.0270
24 H 0.1030 0.0078 0.0384
25 H -0.0123 -0.0991 -0.0602
26 H -0.0060 0.0423 0.0565
27 H 0.1767 -0.0857 -0.0123
28 H 0.0707 -0.1943 -0.1042
29 H 0.1336 -0.0987 0.2010
30 H -0.1965 -0.0465 0.0394
31 H -0.1066 0.1487 0.2034
32 H 0.0483 -0.0395 -0.0489
33 H -0.0597 0.0381 0.0437
34 H -0.0237 -0.1091 -0.0533
35 H -0.0401 -0.1807 -0.0617
36 H -0.0553 0.1020 -0.0723
37 H -0.0615 0.2114 -0.0408
38 H -0.1420 0.0287 0.0376
39 H -0.0565 -0.0039 0.1533
40 H -0.0567 0.0041 0.0118
41 H -0.0875 0.0114 0.0761
42 H -0.0591 0.0323 -0.0100
43 H -0.0689 0.0506 -0.0346
44 H -0.0636 -0.2500 -0.3464
45 H 0.0648 0.1570 0.0327
46 H -0.0632 0.0221 0.1140
47 H -0.0049 0.0300 0.1220
48 H -0.0055 -0.0022 0.0491
49 H -0.0055 0.0275 0.0581
Vibrational Mode 29
----------------------------------------------------
Harmonic frequency: 523.94 cm**-1
Reduced mass: 3.4460 amu
Force constant: 0.5574 mdyne/A
IR intensity: 2.6226 km/mol
Normal mode:
X Y Z
1 O -0.0708 -0.0693 -0.0253
2 O 0.0147 0.0003 -0.0117
3 O -0.0700 0.0015 -0.0826
4 C 0.0314 -0.0375 -0.0683
5 C 0.0756 -0.0177 0.0809
6 C -0.0101 0.1139 0.0107
7 C -0.0308 0.0629 -0.0866
8 C -0.0245 -0.0075 -0.0086
9 C 0.0849 0.0267 0.0544
10 C -0.0308 -0.0434 0.0455
11 C 0.0617 -0.0683 -0.0448
12 C -0.0074 -0.0576 0.0458
13 C -0.0071 0.1468 0.0768
14 C -0.0007 0.0204 -0.0440
15 C 0.0348 0.0421 -0.0049
16 C -0.0384 -0.0190 0.0891
17 C 0.0318 -0.0311 0.0385
18 C 0.0669 -0.0380 -0.1466
19 C -0.0101 -0.0644 -0.0763
20 C 0.0664 0.0482 0.1095
21 C -0.0618 -0.0288 0.0354
22 C -0.0117 -0.0054 0.0367
23 C -0.0388 0.0444 0.0040
24 H 0.0952 0.0743 0.0822
25 H 0.0370 0.0466 0.0431
26 H -0.0135 -0.0551 -0.0652
27 H -0.1521 0.1021 -0.1124
28 H -0.0868 0.0334 0.0120
29 H -0.0174 0.0024 -0.0447
30 H 0.0772 -0.1081 -0.0395
31 H 0.0911 -0.0706 -0.0049
32 H -0.1005 -0.3131 0.0426
33 H -0.0630 0.0407 -0.2202
34 H -0.0445 0.1460 0.0962
35 H 0.0375 0.1869 -0.0029
36 H -0.0672 0.0761 -0.0431
37 H -0.0236 0.1483 -0.0089
38 H 0.1010 0.0449 0.1222
39 H -0.0782 -0.0345 0.2552
40 H -0.0905 -0.0398 0.0400
41 H -0.1343 -0.0509 -0.0169
42 H 0.0597 0.0281 0.0035
43 H 0.0781 -0.0448 0.1053
44 H 0.0486 -0.1409 -0.3559
45 H -0.1004 -0.1213 -0.0324
46 H 0.1555 -0.0072 0.1139
47 H 0.0276 0.0091 0.1116
48 H 0.0355 -0.0102 0.0438
49 H -0.0307 0.0975 0.0203
Vibrational Mode 30
----------------------------------------------------
Harmonic frequency: 527.58 cm**-1
Reduced mass: 2.8356 amu
Force constant: 0.4650 mdyne/A
IR intensity: 3.9760 km/mol
Normal mode:
X Y Z
1 O 0.0105 -0.0085 -0.0128
2 O 0.0255 -0.0147 0.0025
3 O -0.0285 0.0063 0.0442
4 C 0.0151 0.0970 -0.0526
5 C 0.1071 0.0023 -0.0095
6 C -0.0314 0.0179 0.0478
7 C -0.0319 0.0187 -0.0815
8 C -0.0246 -0.0021 0.0306
9 C 0.0923 -0.1271 -0.0004
10 C -0.0120 0.0246 0.0383
11 C -0.0142 0.0766 0.0311
12 C 0.0249 -0.0835 0.0310
13 C -0.0293 0.0062 0.0226
14 C 0.0903 -0.0713 -0.1170
15 C 0.0097 0.0368 -0.0166
16 C 0.0087 0.0299 -0.0231
17 C 0.0169 -0.0043 -0.0025
18 C -0.0209 -0.0372 0.1257
19 C -0.0039 0.0395 0.0446
20 C -0.0389 -0.0095 -0.0913
21 C -0.0218 0.0457 0.0407
22 C -0.0558 0.0112 0.0442
23 C -0.0241 -0.0348 -0.0827
24 H 0.1134 0.0691 -0.0083
25 H 0.0013 -0.0291 0.0677
26 H -0.0409 -0.1452 -0.0185
27 H -0.0838 0.0057 -0.2516
28 H -0.1208 -0.1675 -0.0905
29 H 0.0003 -0.0716 0.2386
30 H -0.0484 -0.0414 0.0315
31 H -0.0286 0.1191 0.1372
32 H -0.0208 -0.2479 0.0184
33 H -0.0967 0.0242 -0.0747
34 H -0.1104 0.0961 0.0538
35 H -0.0230 0.0040 -0.1241
36 H 0.1396 -0.0633 -0.1120
37 H 0.0230 0.2305 -0.0130
38 H -0.1020 -0.0847 0.1192
39 H -0.0349 0.1707 0.0374
40 H -0.0831 0.0521 -0.2767
41 H -0.0046 0.1432 0.1423
42 H 0.0260 -0.0317 0.0066
43 H 0.0109 -0.0048 -0.0270
44 H -0.1095 -0.0567 0.2324
45 H 0.0352 -0.0935 0.0217
46 H -0.1006 -0.0020 -0.1538
47 H -0.1006 0.0092 0.0129
48 H -0.0239 0.0116 -0.0941
49 H -0.0075 -0.0658 -0.1683
Vibrational Mode 31
----------------------------------------------------
Harmonic frequency: 561.01 cm**-1
Reduced mass: 3.3220 amu
Force constant: 0.6160 mdyne/A
IR intensity: 3.4853 km/mol
Normal mode:
X Y Z
1 O -0.0694 -0.0182 0.0190
2 O -0.0615 0.0407 -0.0095
3 O 0.0156 0.0337 0.0573
4 C 0.0508 -0.0597 0.0715
5 C -0.0479 0.0519 0.1020
6 C 0.0692 0.0114 -0.0928
7 C 0.0279 -0.0394 0.0650
8 C 0.1179 -0.0246 -0.0332
9 C -0.0009 -0.0552 -0.0055
10 C 0.0324 -0.0912 -0.0663
11 C -0.0106 -0.0949 -0.0508
12 C -0.0582 0.1445 -0.0151
13 C 0.0187 0.0754 0.0066
14 C -0.0157 -0.0421 -0.1398
15 C -0.0494 0.0097 -0.0276
16 C -0.0136 0.0069 -0.0188
17 C -0.0155 -0.0180 0.0486
18 C 0.0317 -0.0457 0.0815
19 C -0.0191 0.0149 -0.0218
20 C 0.0252 -0.0425 -0.0405
21 C 0.0196 0.0103 0.0456
22 C -0.0243 0.0559 0.0799
23 C 0.0317 -0.0096 -0.1022
24 H -0.0739 0.0312 0.0952
25 H 0.0238 0.0430 -0.1198
26 H -0.0101 -0.0202 0.0931
27 H -0.0390 -0.0053 0.1059
28 H 0.2044 0.1403 0.0860
29 H 0.1784 0.0285 -0.2483
30 H -0.0660 -0.0965 -0.0546
31 H -0.0117 -0.0778 -0.0072
32 H -0.0840 0.0347 -0.0237
33 H -0.0714 0.1734 -0.1151
34 H 0.0846 -0.0354 -0.0125
35 H -0.0124 0.0515 0.1678
36 H 0.0002 -0.0201 -0.1321
37 H -0.1966 0.3110 -0.0359
38 H -0.0092 -0.0687 0.2959
39 H -0.0362 0.0885 0.0067
40 H -0.0617 0.0195 -0.1532
41 H -0.0079 0.0716 0.0816
42 H -0.0153 0.0869 0.0033
43 H 0.0173 -0.0199 0.1435
44 H 0.0248 -0.0386 0.1066
45 H -0.0610 0.1373 -0.0124
46 H -0.0125 -0.0387 -0.0808
47 H -0.0192 0.0595 0.1015
48 H 0.0155 0.0024 0.1881
49 H 0.0434 -0.0581 -0.1850
Vibrational Mode 32
----------------------------------------------------
Harmonic frequency: 592.25 cm**-1
Reduced mass: 4.3269 amu
Force constant: 0.8942 mdyne/A
IR intensity: 2.4681 km/mol
Normal mode:
X Y Z
1 O 0.0557 0.0184 -0.0101
2 O 0.0395 -0.0265 0.0062
3 O -0.0793 0.0882 0.1420
4 C -0.0825 -0.0237 -0.0192
5 C -0.0632 -0.0145 -0.0393
6 C -0.0220 -0.0353 0.0443
7 C -0.0002 -0.0094 0.0187
8 C -0.1140 0.0149 -0.0034
9 C -0.0365 -0.0073 0.0356
10 C -0.0274 0.0622 0.0307
11 C 0.0557 0.0497 0.0348
12 C -0.0020 0.0115 -0.0330
13 C 0.0059 -0.0645 -0.0309
14 C -0.0591 0.0161 -0.0243
15 C 0.0711 0.0016 0.0338
16 C -0.0044 0.0071 0.0623
17 C -0.0006 0.0249 -0.0485
18 C 0.1311 -0.0913 -0.0106
19 C -0.0270 -0.0452 -0.1433
20 C 0.1290 -0.0389 0.0307
21 C 0.0069 -0.0621 -0.0492
22 C -0.0622 0.0792 0.1775
23 C 0.0187 0.0066 -0.2470
24 H -0.0302 -0.0412 -0.0326
25 H -0.0078 -0.0060 0.0540
26 H 0.0662 0.1192 -0.0840
27 H 0.1080 -0.0265 0.1414
28 H -0.1090 0.0096 -0.0063
29 H -0.1951 0.0275 0.0151
30 H 0.1449 0.1448 0.0389
31 H 0.0807 -0.0105 -0.0992
32 H 0.0597 0.1865 -0.0289
33 H 0.0806 -0.0751 0.1108
34 H 0.0555 -0.0628 -0.0590
35 H 0.0025 -0.0640 0.0197
36 H -0.1838 0.0504 -0.0217
37 H 0.1912 -0.0556 0.0412
38 H 0.0557 0.0319 -0.0890
39 H 0.0118 0.0000 0.0085
40 H 0.0204 0.0131 0.0938
41 H 0.0282 0.0085 0.0837
42 H -0.0087 -0.0501 -0.0136
43 H -0.0258 0.0268 -0.1147
44 H 0.1709 -0.0630 -0.0251
45 H 0.0253 -0.0675 -0.0079
46 H 0.1584 -0.0277 0.1045
47 H -0.0243 0.1050 0.3058
48 H 0.0088 -0.0134 -0.1052
49 H 0.0476 -0.0194 -0.3724
Vibrational Mode 33
----------------------------------------------------
Harmonic frequency: 604.83 cm**-1
Reduced mass: 5.2628 amu
Force constant: 1.1343 mdyne/A
IR intensity: 1.0871 km/mol
Normal mode:
X Y Z
1 O -0.0302 -0.0130 0.0050
2 O -0.0169 0.0116 -0.0026
3 O 0.0336 -0.0425 0.1939
4 C 0.0662 0.0321 -0.0048
5 C 0.0676 -0.0014 0.0091
6 C -0.0036 0.0298 -0.0172
7 C -0.0034 0.0280 -0.0397
8 C 0.0675 -0.0023 0.0191
9 C 0.0167 0.1007 -0.0122
10 C 0.0103 -0.0270 -0.0065
11 C -0.0507 -0.0355 -0.0286
12 C 0.0226 -0.0554 0.0300
13 C -0.0031 0.0291 0.0183
14 C 0.0155 0.0090 0.0970
15 C -0.0623 -0.0494 0.0088
16 C -0.0115 -0.0046 -0.0094
17 C 0.0035 -0.0148 0.0267
18 C -0.1917 0.1624 -0.1209
19 C 0.1168 -0.0445 -0.1287
20 C -0.1790 0.1040 -0.0024
21 C 0.0240 0.0140 -0.1390
22 C 0.0461 -0.0302 0.1883
23 C 0.1282 -0.1427 -0.1536
24 H 0.0543 0.0231 0.0059
25 H 0.0042 -0.0039 -0.0124
26 H -0.0586 -0.0768 0.0444
27 H -0.0715 0.0319 -0.1490
28 H 0.0362 -0.0466 -0.0140
29 H 0.1186 -0.0283 0.0652
30 H -0.0694 -0.0676 -0.0281
31 H -0.1061 0.0085 0.0073
32 H -0.0132 -0.1482 0.0287
33 H -0.0324 -0.0035 -0.0386
34 H -0.0549 0.0444 0.0449
35 H 0.0204 0.0487 -0.0590
36 H -0.0671 -0.0318 0.0950
37 H -0.1201 -0.2007 0.0023
38 H -0.0295 -0.0012 -0.0715
39 H -0.0064 -0.0919 0.0376
40 H 0.0019 -0.0454 0.1360
41 H -0.0471 -0.1091 -0.1892
42 H 0.0106 0.0234 0.0081
43 H 0.0188 -0.0167 0.0611
44 H -0.2168 0.1431 -0.1089
45 H -0.0144 0.0183 0.0068
46 H -0.1982 0.1497 0.0527
47 H -0.0412 0.0043 0.3110
48 H -0.0063 0.0077 0.0453
49 H 0.1517 -0.1413 -0.2311
Vibrational Mode 34
----------------------------------------------------
Harmonic frequency: 628.27 cm**-1
Reduced mass: 3.5923 amu
Force constant: 0.8354 mdyne/A
IR intensity: 2.8253 km/mol
Normal mode:
X Y Z
1 O -0.0278 0.0193 -0.0196
2 O -0.0366 0.0224 -0.0159
3 O -0.0542 0.0137 0.0521
4 C -0.1276 0.0034 0.0114
5 C -0.0197 -0.0563 0.1117
6 C 0.1300 -0.0063 -0.0222
7 C 0.0399 -0.0461 0.0337
8 C -0.0320 -0.0703 -0.1814
9 C 0.0323 -0.0281 -0.0110
10 C 0.0714 -0.0668 -0.0489
11 C -0.0583 0.1715 0.0971
12 C 0.0286 -0.0364 0.0334
13 C 0.0322 0.0695 0.0265
14 C 0.0439 0.0120 0.0503
15 C -0.0143 0.0635 -0.0015
16 C -0.0128 -0.0191 -0.0287
17 C 0.0183 -0.0513 0.0743
18 C 0.0289 -0.0274 -0.0516
19 C -0.0101 0.0181 0.1080
20 C 0.0320 0.0368 0.0014
21 C 0.0064 -0.0293 -0.1455
22 C -0.0059 -0.0275 -0.0319
23 C -0.0264 0.0001 -0.0203
24 H -0.0354 -0.0726 0.1037
25 H 0.0593 0.0049 -0.0718
26 H 0.1722 -0.0238 -0.0995
27 H 0.0252 -0.0188 0.1429
28 H 0.0084 0.0146 -0.1179
29 H 0.0074 -0.0522 -0.2582
30 H -0.0353 0.2168 0.0927
31 H -0.0091 0.1203 0.0376
32 H -0.0627 -0.2680 0.0335
33 H -0.0219 0.0472 -0.2082
34 H -0.1074 0.2298 0.0762
35 H -0.0660 -0.0449 -0.1493
36 H 0.1129 0.0019 0.0454
37 H 0.1884 -0.1288 0.0126
38 H -0.1577 0.0495 -0.2663
39 H -0.0306 -0.0360 0.0550
40 H -0.0301 -0.0164 -0.0733
41 H -0.0643 -0.0198 -0.0610
42 H 0.0244 -0.0475 0.0670
43 H 0.0121 -0.0490 0.0606
44 H 0.0218 0.0543 0.1476
45 H 0.0268 0.1085 -0.0068
46 H 0.0320 0.1157 0.1820
47 H -0.0125 -0.0339 -0.0687
48 H -0.0358 0.0277 0.0738
49 H -0.0088 0.0145 -0.0703
Vibrational Mode 35
----------------------------------------------------
Harmonic frequency: 640.70 cm**-1
Reduced mass: 4.4944 amu
Force constant: 1.0870 mdyne/A
IR intensity: 1.0004 km/mol
Normal mode:
X Y Z
1 O 0.0209 -0.0011 -0.0098
2 O 0.0190 -0.0114 -0.0005
3 O 0.0218 -0.0694 -0.0934
4 C -0.1240 -0.0332 0.0008
5 C -0.0301 -0.0004 0.0996
6 C 0.0705 -0.0346 0.0015
7 C 0.0356 -0.0544 0.0432
8 C -0.1303 -0.0263 -0.0866
9 C 0.0751 0.0133 -0.0014
10 C -0.0143 0.0111 -0.0096
11 C -0.0150 0.0612 0.0544
12 C -0.0063 0.0683 -0.0151
13 C 0.0265 0.0053 -0.0147
14 C 0.0497 -0.0892 -0.0624
15 C 0.0228 -0.0848 0.0550
16 C -0.0174 0.0055 0.0074
17 C -0.0050 0.0161 -0.0284
18 C -0.0274 0.1944 0.0474
19 C 0.0801 -0.0539 -0.1805
20 C -0.0221 0.0856 -0.0799
21 C -0.0788 0.0947 0.2526
22 C 0.0226 -0.0206 0.0785
23 C 0.0267 -0.0362 0.0322
24 H -0.0339 -0.0357 0.0940
25 H 0.0571 0.0086 -0.0048
26 H 0.1544 0.0993 -0.1187
27 H 0.1190 -0.0460 0.2434
28 H -0.0992 0.0133 -0.0559
29 H -0.1744 -0.0053 -0.1167
30 H 0.0990 0.1936 0.0586
31 H -0.0341 0.0068 -0.1342
32 H -0.0136 -0.0232 -0.0331
33 H -0.0387 0.0995 -0.0689
34 H 0.0247 0.0542 -0.0229
35 H -0.0509 -0.0737 0.0060
36 H -0.0751 -0.1577 -0.0538
37 H 0.1686 -0.1353 0.0634
38 H -0.1051 -0.1269 -0.0824
39 H -0.0532 0.0166 0.1401
40 H -0.0567 0.0156 -0.0998
41 H -0.0911 0.0250 -0.0065
42 H -0.0146 -0.0061 -0.0163
43 H -0.0136 0.0163 -0.0525
44 H -0.0932 0.0159 -0.2456
45 H 0.0018 -0.0255 -0.0151
46 H 0.0680 -0.0843 -0.3364
47 H -0.0253 -0.0080 0.1159
48 H 0.0131 -0.0103 -0.0422
49 H 0.0162 0.0224 0.1206
Vibrational Mode 36
----------------------------------------------------
Harmonic frequency: 654.46 cm**-1
Reduced mass: 3.9097 amu
Force constant: 0.9866 mdyne/A
IR intensity: 5.7866 km/mol
Normal mode:
X Y Z
1 O 0.0276 -0.0576 0.0184
2 O 0.0578 -0.0329 0.0191
3 O -0.0613 -0.0282 0.0450
4 C -0.0208 -0.0446 0.0041
5 C 0.0017 0.0539 0.1203
6 C 0.0239 -0.0411 -0.0150
7 C 0.0545 -0.0549 0.0236
8 C -0.1169 0.0387 0.0768
9 C 0.0890 -0.0285 0.0111
10 C -0.1093 0.0567 0.0062
11 C 0.0232 -0.0818 -0.0359
12 C -0.0350 0.1543 -0.0369
13 C 0.0132 -0.0156 -0.0346
14 C 0.1082 -0.0371 -0.0097
15 C 0.0358 0.0163 -0.0253
16 C -0.0169 -0.0121 0.0381
17 C -0.0472 0.0965 -0.1430
18 C -0.0191 0.0008 -0.0860
19 C 0.0242 0.0188 0.1512
20 C -0.0185 0.1197 -0.0070
21 C -0.0140 -0.0016 -0.1680
22 C 0.0251 -0.0708 -0.0290
23 C -0.0133 -0.0317 0.0113
24 H 0.0080 0.0280 0.1158
25 H 0.0918 -0.0065 0.0405
26 H 0.0588 0.1207 -0.0390
27 H 0.1463 -0.0574 0.1841
28 H -0.0969 0.0170 0.0625
29 H -0.1673 0.0443 0.0904
30 H -0.0510 -0.2086 -0.0351
31 H 0.0782 -0.0596 0.1206
32 H 0.0023 0.0686 -0.0807
33 H -0.1034 0.1959 -0.0212
34 H 0.1116 -0.0866 -0.0778
35 H -0.0354 -0.0542 0.1465
36 H 0.2281 -0.0183 -0.0108
37 H -0.0844 0.1857 -0.0310
38 H 0.0503 -0.0440 0.1878
39 H -0.0665 0.0064 0.2164
40 H -0.0805 -0.0137 -0.0875
41 H -0.1134 -0.0003 -0.0024
42 H -0.0768 0.1315 -0.1430
43 H -0.0323 0.0939 -0.1005
44 H -0.1083 0.0033 0.0695
45 H -0.0553 -0.1475 -0.0108
46 H -0.0328 0.1823 0.1159
47 H -0.0031 -0.0771 -0.0758
48 H 0.0694 -0.0493 -0.1106
49 H 0.0230 0.0140 -0.0766
Vibrational Mode 37
----------------------------------------------------
Harmonic frequency: 685.03 cm**-1
Reduced mass: 3.3685 amu
Force constant: 0.9313 mdyne/A
IR intensity: 11.5051 km/mol
Normal mode:
X Y Z
1 O 0.0391 0.1269 -0.0414
2 O -0.0383 0.0183 -0.0276
3 O -0.0470 -0.0313 0.0043
4 C -0.0379 -0.0227 -0.0392
5 C -0.0171 0.0198 -0.0410
6 C -0.1114 0.0001 0.0299
7 C -0.1033 0.0591 0.0174
8 C 0.0089 -0.0343 -0.0753
9 C 0.0490 -0.0222 0.0229
10 C 0.1162 0.0053 0.0548
11 C 0.0171 -0.0385 -0.0299
12 C -0.0532 0.0577 -0.0477
13 C -0.0431 -0.0764 -0.0383
14 C 0.0766 -0.0448 -0.0274
15 C 0.0220 -0.0092 -0.0228
16 C 0.0007 0.0083 0.0835
17 C 0.0858 -0.1307 0.1855
18 C 0.0107 0.0187 -0.0313
19 C 0.0331 -0.0050 0.0429
20 C 0.0118 0.1104 -0.0177
21 C -0.0298 0.0213 -0.0473
22 C 0.0215 -0.0477 0.0051
23 C -0.0043 -0.0212 0.0096
24 H 0.0272 0.0106 -0.0310
25 H -0.1853 0.0439 -0.0285
26 H -0.0747 0.1525 -0.0363
27 H -0.0340 0.0496 0.1102
28 H -0.0188 -0.0382 -0.0784
29 H -0.0716 -0.0269 -0.0345
30 H -0.0111 -0.0605 -0.0310
31 H 0.0467 -0.0427 0.0072
32 H 0.0801 0.2978 -0.0733
33 H -0.0007 -0.0352 0.2297
34 H 0.1566 -0.2748 -0.1140
35 H 0.0539 0.0401 0.2186
36 H 0.1251 -0.0162 -0.0266
37 H -0.0657 0.1390 -0.0265
38 H 0.0080 -0.0720 0.1411
39 H -0.0203 0.0390 0.1400
40 H -0.0261 0.0139 0.0128
41 H -0.0279 0.0295 0.0998
42 H 0.1340 -0.3201 0.2403
43 H 0.0333 -0.1305 0.0161
44 H -0.0763 -0.0586 -0.0703
45 H 0.0921 0.1319 -0.0091
46 H 0.0152 0.0915 -0.0499
47 H -0.0031 -0.0473 -0.0084
48 H -0.0791 0.0518 0.0622
49 H 0.0221 0.0330 -0.0367
Vibrational Mode 38
----------------------------------------------------
Harmonic frequency: 744.40 cm**-1
Reduced mass: 2.6427 amu
Force constant: 0.8628 mdyne/A
IR intensity: 7.3236 km/mol
Normal mode:
X Y Z
1 O -0.0238 -0.0387 0.0141
2 O -0.0079 0.0045 0.0137
3 O -0.0613 -0.0409 0.0004
4 C 0.0103 0.0016 0.0291
5 C -0.0586 -0.0381 -0.1960
6 C 0.0371 0.0141 0.0481
7 C 0.0277 -0.0180 0.0433
8 C 0.0585 -0.0300 -0.0007
9 C -0.0410 -0.0318 0.0149
10 C -0.0016 -0.0318 -0.0417
11 C -0.0165 0.0426 0.0198
12 C -0.0304 -0.0354 -0.0145
13 C -0.0138 0.0601 0.0706
14 C 0.0402 -0.0302 -0.0173
15 C -0.0114 0.0074 -0.0224
16 C 0.0039 0.0094 0.0978
17 C -0.0409 0.0466 -0.0705
18 C 0.0464 0.0125 0.0514
19 C 0.0330 -0.0161 0.0084
20 C 0.0467 0.1478 -0.0029
21 C -0.0313 0.0207 -0.0517
22 C 0.0396 -0.0451 0.0126
23 C 0.0049 -0.0073 0.0517
24 H -0.0585 -0.0623 -0.1838
25 H 0.0184 -0.0420 0.0310
26 H 0.0216 -0.1908 0.1023
27 H -0.0748 -0.0089 -0.1101
28 H 0.1199 0.0919 0.0862
29 H 0.0999 0.0105 -0.1597
30 H -0.0495 0.0670 0.0129
31 H -0.0063 0.0335 0.0137
32 H -0.0571 0.1876 0.0625
33 H 0.1343 -0.1593 0.0460
34 H -0.0383 0.1611 0.0627
35 H -0.0488 0.0157 -0.0170
36 H 0.0740 -0.0005 -0.0176
37 H -0.0120 0.0878 -0.0204
38 H -0.0783 -0.0569 0.0330
39 H 0.0439 0.0269 -0.0683
40 H 0.0631 0.0467 0.1070
41 H 0.0825 0.0728 0.2367
42 H -0.0706 0.1432 -0.0962
43 H -0.0272 0.0525 0.0126
44 H -0.0442 -0.2216 -0.3569
45 H -0.0023 0.0109 0.0149
46 H 0.0185 0.0322 -0.2908
47 H 0.0185 -0.0400 0.0238
48 H 0.0091 -0.0073 0.0061
49 H 0.1158 -0.0008 -0.3343
Vibrational Mode 39
----------------------------------------------------
Harmonic frequency: 749.04 cm**-1
Reduced mass: 1.3389 amu
Force constant: 0.4426 mdyne/A
IR intensity: 7.9194 km/mol
Normal mode:
X Y Z
1 O -0.0043 -0.0066 0.0026
2 O -0.0022 0.0012 0.0028
3 O -0.0258 -0.0047 -0.0019
4 C 0.0021 -0.0029 0.0055
5 C -0.0102 -0.0073 -0.0416
6 C 0.0059 0.0024 0.0094
7 C 0.0047 -0.0058 0.0147
8 C 0.0134 -0.0068 0.0018
9 C 0.0001 -0.0145 0.0016
10 C 0.0010 -0.0069 -0.0089
11 C -0.0045 0.0046 -0.0066
12 C -0.0106 0.0028 -0.0052
13 C -0.0062 0.0138 0.0155
14 C 0.0326 0.0041 0.0383
15 C -0.0039 0.0208 -0.0139
16 C 0.0018 -0.0012 0.0081
17 C -0.0081 0.0087 -0.0137
18 C 0.0147 -0.0247 0.0015
19 C 0.0216 -0.0006 0.0052
20 C 0.0127 0.0274 -0.0146
21 C -0.0154 0.0208 0.0185
22 C -0.0032 -0.0179 0.0164
23 C 0.0137 -0.0335 -0.1283
24 H -0.0112 -0.0130 -0.0389
25 H -0.0011 -0.0079 0.0037
26 H 0.0000 -0.0358 0.0282
27 H -0.0170 -0.0027 -0.0119
28 H 0.0290 0.0213 0.0219
29 H 0.0205 0.0030 -0.0346
30 H -0.0465 -0.0338 -0.0092
31 H 0.0203 0.0096 0.0514
32 H -0.0115 0.0504 0.0084
33 H 0.0190 -0.0217 0.0144
34 H -0.0004 0.0241 0.0096
35 H -0.0132 0.0057 0.0142
36 H 0.0518 0.0135 0.0335
37 H -0.0404 0.0082 -0.0159
38 H -0.0072 0.0137 -0.0011
39 H 0.0094 -0.0011 -0.0199
40 H 0.0121 0.0035 0.0139
41 H 0.0161 0.0058 0.0264
42 H -0.0142 0.0279 -0.0187
43 H -0.0054 0.0099 0.0033
44 H -0.0090 -0.0157 0.0574
45 H 0.0014 0.0046 0.0033
46 H -0.0004 0.0490 0.0208
47 H -0.0224 -0.0139 0.0221
48 H 0.0011 -0.0010 0.0025
49 H -0.2097 0.2569 0.9077
Vibrational Mode 40
----------------------------------------------------
Harmonic frequency: 778.30 cm**-1
Reduced mass: 2.7946 amu
Force constant: 0.9974 mdyne/A
IR intensity: 3.3141 km/mol
Normal mode:
X Y Z
1 O -0.0069 -0.0109 0.0021
2 O -0.0015 0.0002 0.0037
3 O 0.0648 -0.0036 0.0111
4 C 0.0011 0.0137 0.0082
5 C -0.0342 -0.0236 -0.0281
6 C 0.0199 0.0114 0.0163
7 C 0.0193 0.0177 -0.0285
8 C 0.0117 -0.0092 -0.0074
9 C -0.0182 0.0390 -0.0066
10 C -0.0009 -0.0046 -0.0034
11 C -0.0069 0.0298 0.0535
12 C -0.0097 -0.0492 -0.0063
13 C 0.0026 0.0066 0.0039
14 C -0.0428 -0.0740 -0.1937
15 C 0.0075 -0.0895 0.0177
16 C 0.0017 0.0296 0.1877
17 C -0.0099 0.0127 -0.0186
18 C -0.0402 0.0702 -0.1478
19 C -0.0750 0.0249 0.0867
20 C -0.0138 -0.0432 -0.0333
21 C 0.0103 -0.0215 0.0056
22 C 0.0114 0.0534 -0.0117
23 C 0.0574 -0.0152 -0.0057
24 H -0.0233 -0.0295 -0.0246
25 H 0.0473 -0.0248 0.0348
26 H 0.0337 -0.0721 -0.0152
27 H -0.0203 0.0186 -0.0944
28 H 0.0163 0.0136 0.0086
29 H 0.0244 -0.0033 -0.0338
30 H 0.1101 0.2058 0.0542
31 H -0.1023 0.0066 -0.1771
32 H 0.0289 0.0909 0.0042
33 H 0.0764 -0.1251 0.0751
34 H 0.0247 0.0223 -0.0122
35 H 0.0146 0.0175 -0.0039
36 H 0.0085 -0.0603 -0.1745
37 H 0.1322 0.1599 0.0291
38 H -0.0983 -0.1943 0.1285
39 H -0.0070 0.0045 0.2284
40 H -0.0000 0.0189 0.2108
41 H -0.0391 0.0137 0.1375
42 H -0.0178 0.0276 -0.0210
43 H -0.0065 0.0128 -0.0054
44 H 0.0577 0.3375 0.3143
45 H -0.0047 -0.0082 0.0024
46 H 0.0808 0.0738 0.3485
47 H 0.0655 0.0148 -0.1473
48 H 0.0034 -0.0035 -0.0036
49 H -0.0056 -0.0381 0.1966
Vibrational Mode 41
----------------------------------------------------
Harmonic frequency: 779.34 cm**-1
Reduced mass: 1.9036 amu
Force constant: 0.6812 mdyne/A
IR intensity: 6.1760 km/mol
Normal mode:
X Y Z
1 O 0.0041 0.0058 -0.0022
2 O 0.0038 -0.0017 -0.0036
3 O 0.0199 0.0019 0.0276
4 C -0.0001 0.0063 -0.0015
5 C 0.0038 0.0093 0.0512
6 C -0.0036 -0.0036 -0.0207
7 C -0.0049 0.0065 -0.0262
8 C -0.0151 0.0138 0.0037
9 C -0.0235 0.0153 -0.0008
10 C -0.0047 0.0094 0.0097
11 C 0.0068 -0.0032 0.0217
12 C 0.0177 -0.0123 0.0127
13 C 0.0117 -0.0183 -0.0189
14 C -0.0545 -0.0172 -0.0879
15 C 0.0076 -0.0405 0.0170
16 C -0.0034 -0.0041 -0.0271
17 C 0.0096 -0.0101 0.0169
18 C -0.0095 0.0812 0.0832
19 C -0.0645 0.0144 0.0858
20 C -0.0064 0.0121 0.1061
21 C 0.0333 -0.0588 -0.1103
22 C 0.0132 0.0309 -0.0238
23 C 0.0411 -0.0051 -0.0340
24 H 0.0003 0.0124 0.0464
25 H 0.0080 0.0083 -0.0110
26 H 0.0018 0.0416 -0.0430
27 H 0.0225 0.0015 0.0008
28 H -0.0354 -0.0262 -0.0249
29 H -0.0214 -0.0001 0.0521
30 H 0.0846 0.0845 0.0249
31 H -0.0425 -0.0153 -0.1005
32 H -0.0021 -0.0903 0.0042
33 H -0.0083 0.0188 -0.0454
34 H -0.0219 -0.0175 0.0009
35 H 0.0149 -0.0154 -0.0456
36 H -0.0015 -0.0431 -0.0786
37 H 0.0873 0.0346 0.0227
38 H 0.0003 -0.0461 0.0235
39 H -0.0054 0.0283 -0.0450
40 H -0.0050 0.0156 -0.0815
41 H 0.0048 0.0383 0.0424
42 H 0.0181 -0.0305 0.0212
43 H 0.0071 -0.0116 -0.0015
44 H -0.0028 -0.2337 -0.6529
45 H -0.0050 -0.0084 -0.0043
46 H -0.0011 -0.2336 -0.4468
47 H 0.0422 0.0370 0.0235
48 H -0.0004 0.0011 -0.0035
49 H -0.0408 0.0452 0.2967
Vibrational Mode 42
----------------------------------------------------
Harmonic frequency: 789.81 cm**-1
Reduced mass: 3.0161 amu
Force constant: 1.1085 mdyne/A
IR intensity: 2.6438 km/mol
Normal mode:
X Y Z
1 O 0.0044 0.0102 -0.0102
2 O 0.0031 -0.0015 -0.0031
3 O -0.0309 -0.0292 -0.0045
4 C 0.0272 -0.0217 0.0273
5 C -0.0951 -0.1140 0.1371
6 C 0.0555 0.0353 -0.1483
7 C 0.0784 0.0447 -0.1753
8 C 0.0367 0.0485 0.1416
9 C -0.0320 -0.0344 0.0057
10 C -0.0162 0.0221 0.0229
11 C -0.0276 0.0661 0.0441
12 C -0.0792 -0.0681 0.0026
13 C -0.0581 0.0070 -0.0516
14 C -0.0078 0.0061 0.0066
15 C -0.0341 0.0410 0.0038
16 C -0.0143 -0.0126 -0.0371
17 C 0.0112 -0.0257 0.0247
18 C 0.0375 -0.0091 0.0140
19 C 0.0114 -0.0080 -0.0080
20 C 0.0448 0.0730 -0.0421
21 C -0.0246 0.0219 0.0138
22 C 0.0279 -0.0135 0.0144
23 C 0.0227 -0.0104 0.0108
24 H -0.1040 -0.1360 0.1265
25 H 0.2033 -0.1042 -0.0340
26 H 0.0640 -0.0764 -0.1263
27 H -0.0553 0.0815 -0.2231
28 H 0.0529 0.0154 0.1192
29 H 0.0307 0.0418 0.1568
30 H -0.0085 0.1128 0.0413
31 H -0.0205 0.0458 -0.0011
32 H 0.1493 0.1989 -0.0809
33 H 0.1206 -0.2469 0.2185
34 H 0.2051 -0.3389 -0.1361
35 H 0.0663 0.1500 0.3189
36 H -0.0176 0.0109 0.0058
37 H 0.0862 -0.0572 0.0117
38 H -0.1033 0.0379 -0.1395
39 H -0.0112 0.0136 -0.0637
40 H -0.0043 0.0032 -0.0574
41 H 0.0099 0.0175 0.0229
42 H 0.0289 -0.0450 0.0261
43 H 0.0306 -0.0352 0.0266
44 H -0.0067 -0.0282 0.0305
45 H -0.0099 -0.0383 -0.0072
46 H 0.0325 0.0911 -0.0090
47 H 0.0244 -0.0210 -0.0185
48 H -0.0129 0.0101 0.0092
49 H 0.0440 0.0487 -0.0151
Vibrational Mode 43
----------------------------------------------------
Harmonic frequency: 819.16 cm**-1
Reduced mass: 2.9632 amu
Force constant: 1.1715 mdyne/A
IR intensity: 6.2887 km/mol
Normal mode:
X Y Z
1 O -0.0059 -0.0080 0.0032
2 O -0.0072 0.0019 0.0083
3 O 0.0553 0.1166 -0.0035
4 C -0.0063 -0.0150 0.0037
5 C 0.0079 -0.0592 0.0037
6 C 0.0050 0.0106 0.0606
7 C 0.0345 0.0092 -0.0189
8 C 0.0289 -0.0330 -0.0217
9 C 0.0856 0.0255 -0.0166
10 C 0.0095 -0.0118 -0.0049
11 C -0.0322 0.0289 0.0025
12 C -0.0628 0.0060 -0.0513
13 C -0.0634 0.0441 0.0201
14 C 0.1393 -0.0369 0.0419
15 C -0.0167 -0.0094 -0.0044
16 C 0.0143 0.0091 0.0182
17 C -0.0187 0.0202 -0.0367
18 C -0.0358 0.0934 0.0016
19 C 0.0555 -0.0032 -0.0111
20 C -0.0334 -0.1520 0.0846
21 C 0.0704 -0.0284 -0.0160
22 C -0.0985 -0.0511 -0.0430
23 C -0.1557 0.0532 -0.0465
24 H 0.0331 -0.1119 0.0063
25 H 0.0544 -0.0943 0.0906
26 H 0.0817 -0.1111 -0.0258
27 H -0.0388 0.0254 -0.0645
28 H 0.0607 0.0199 0.0173
29 H 0.0379 -0.0162 -0.0780
30 H -0.0797 0.0048 -0.0020
31 H -0.0085 0.0293 0.0490
32 H 0.1252 0.2775 -0.1018
33 H 0.0969 -0.1518 0.1923
34 H 0.1995 -0.1023 -0.1031
35 H -0.0015 0.1159 0.2861
36 H 0.1936 -0.1046 0.0371
37 H -0.0623 -0.0404 -0.0078
38 H -0.1125 -0.0771 -0.0028
39 H -0.0316 0.0160 0.1859
40 H -0.0453 -0.0154 -0.0303
41 H -0.0688 -0.0181 -0.0711
42 H -0.0381 0.0375 -0.0343
43 H -0.0110 0.0191 -0.0113
44 H 0.0747 0.0566 -0.2436
45 H 0.0108 0.0088 0.0090
46 H 0.0754 -0.2594 -0.0266
47 H -0.1620 0.0307 0.2678
48 H 0.0005 -0.0036 -0.0009
49 H -0.1879 -0.1043 -0.0570
Vibrational Mode 44
----------------------------------------------------
Harmonic frequency: 832.40 cm**-1
Reduced mass: 1.4859 amu
Force constant: 0.6066 mdyne/A
IR intensity: 8.9464 km/mol
Normal mode:
X Y Z
1 O 0.0111 0.0150 -0.0094
2 O 0.0066 -0.0012 -0.0080
3 O -0.0045 0.0094 0.0129
4 C 0.0007 0.0057 0.0151
5 C -0.0230 0.0089 -0.0349
6 C 0.0295 -0.0011 -0.1011
7 C 0.0000 -0.0110 0.0107
8 C -0.0416 0.0245 0.0503
9 C -0.0251 0.0023 -0.0081
10 C -0.0111 0.0067 -0.0037
11 C 0.0025 0.0078 -0.0028
12 C 0.0084 -0.0103 0.0338
13 C 0.0176 -0.0135 -0.0000
14 C 0.0205 -0.0144 -0.0039
15 C 0.0153 -0.0175 -0.0060
16 C -0.0023 0.0064 0.0375
17 C 0.0145 -0.0261 0.0334
18 C 0.0037 0.0096 -0.0099
19 C 0.0065 0.0039 0.0114
20 C 0.0072 -0.0052 -0.0136
21 C -0.0025 0.0085 0.0200
22 C 0.0216 -0.0375 -0.1158
23 C -0.0126 0.0024 -0.0007
24 H -0.0578 0.0226 -0.0366
25 H -0.0071 0.0341 -0.1198
26 H -0.0659 0.0321 0.0565
27 H -0.0081 -0.0069 0.0093
28 H -0.0444 0.0289 0.0520
29 H -0.0529 0.0300 0.0364
30 H -0.0349 -0.0233 -0.0050
31 H -0.0019 0.0229 0.0383
32 H -0.0952 -0.1035 0.0768
33 H -0.0282 0.0386 -0.0882
34 H -0.1205 0.0084 0.0739
35 H -0.0201 -0.0559 -0.1003
36 H 0.0424 -0.0146 -0.0042
37 H -0.0359 0.0502 -0.0082
38 H 0.0014 -0.0486 0.0651
39 H 0.0174 -0.0094 -0.0270
40 H 0.0257 0.0114 0.0771
41 H 0.0263 0.0070 0.0544
42 H 0.0331 -0.0242 0.0239
43 H 0.0208 -0.0284 0.0327
44 H 0.0255 0.0382 0.0189
45 H 0.0015 -0.0066 -0.0091
46 H 0.0266 0.0124 0.0526
47 H -0.1950 0.2014 0.8542
48 H -0.0090 0.0102 0.0111
49 H -0.0099 0.0004 -0.0111
Vibrational Mode 45
----------------------------------------------------
Harmonic frequency: 834.17 cm**-1
Reduced mass: 2.2232 amu
Force constant: 0.9115 mdyne/A
IR intensity: 4.6983 km/mol
Normal mode:
X Y Z
1 O -0.0203 -0.0275 0.0169
2 O -0.0108 0.0017 0.0132
3 O -0.0151 -0.0440 0.0196
4 C -0.0004 -0.0045 -0.0272
5 C 0.0318 -0.0055 0.0669
6 C -0.0526 0.0012 0.1733
7 C -0.0063 0.0219 -0.0223
8 C 0.0731 -0.0370 -0.0881
9 C 0.0236 -0.0136 0.0147
10 C 0.0184 -0.0093 0.0085
11 C 0.0028 -0.0168 0.0119
12 C -0.0025 0.0117 -0.0500
13 C -0.0155 0.0129 -0.0076
14 C -0.0789 0.0294 -0.0217
15 C -0.0226 0.0281 0.0101
16 C 0.0018 -0.0139 -0.0548
17 C -0.0229 0.0451 -0.0542
18 C 0.0029 -0.0381 0.0053
19 C -0.0465 0.0092 0.0218
20 C -0.0021 0.0377 -0.0250
21 C -0.0274 0.0026 0.0158
22 C 0.0602 0.0189 -0.0972
23 C 0.0757 -0.0214 0.0220
24 H 0.0890 -0.0189 0.0691
25 H 0.0102 -0.0414 0.2056
26 H 0.1076 -0.0383 -0.1053
27 H 0.0217 0.0108 -0.0144
28 H 0.0712 -0.0589 -0.1010
29 H 0.0943 -0.0520 -0.0478
30 H 0.0905 0.0615 0.0167
31 H -0.0036 -0.0462 -0.0942
32 H 0.1514 0.1350 -0.1182
33 H 0.0355 -0.0492 0.1282
34 H 0.1811 0.0078 -0.1171
35 H 0.0412 0.0761 0.1160
36 H -0.1050 0.0388 -0.0188
37 H 0.0834 -0.0543 0.0160
38 H 0.0314 0.1008 -0.1075
39 H -0.0261 0.0188 0.0287
40 H -0.0391 -0.0148 -0.1312
41 H -0.0366 0.0010 -0.0544
42 H -0.0533 0.0356 -0.0362
43 H -0.0371 0.0496 -0.0608
44 H -0.0596 -0.0334 0.1164
45 H -0.0065 0.0078 0.0151
46 H -0.0460 0.0708 -0.0043
47 H -0.1120 0.2022 0.6620
48 H 0.0177 -0.0190 -0.0215
49 H 0.0809 0.0202 0.0335
Vibrational Mode 46
----------------------------------------------------
Harmonic frequency: 857.90 cm**-1
Reduced mass: 2.1369 amu
Force constant: 0.9266 mdyne/A
IR intensity: 1.8707 km/mol
Normal mode:
X Y Z
1 O -0.0324 -0.0389 0.0190
2 O 0.0002 -0.0006 0.0007
3 O -0.0067 0.0048 -0.0037
4 C -0.0037 0.0671 -0.0177
5 C -0.0963 -0.0207 0.1176
6 C -0.0206 0.0019 0.0737
7 C -0.0230 -0.0032 -0.0028
8 C 0.0580 0.0589 -0.0693
9 C -0.1171 0.0002 0.0078
10 C 0.0110 0.0119 -0.0061
11 C 0.0531 0.0601 -0.0590
12 C 0.0177 -0.0489 0.0021
13 C 0.0501 -0.0122 -0.0389
14 C 0.0277 -0.0416 0.0259
15 C 0.0597 -0.0700 -0.0367
16 C -0.0409 -0.0014 -0.0122
17 C -0.0016 0.0110 -0.0049
18 C 0.0195 0.0520 -0.0078
19 C 0.0169 -0.0028 -0.0126
20 C 0.0381 0.0072 -0.0222
21 C 0.0003 0.0055 0.0048
22 C -0.0050 -0.0146 0.0048
23 C -0.0186 0.0052 -0.0037
24 H -0.1006 -0.0444 0.1060
25 H -0.0083 0.0683 0.0784
26 H 0.0448 0.0680 -0.0844
27 H 0.0528 -0.0172 0.0629
28 H -0.0027 -0.1736 -0.2264
29 H 0.1147 -0.0428 0.2103
30 H -0.1820 -0.2952 -0.0629
31 H 0.0057 0.2089 0.3350
32 H 0.0523 -0.0410 -0.0203
33 H 0.0829 -0.0920 -0.0101
34 H 0.0394 0.0917 -0.0510
35 H 0.0512 -0.0134 -0.1218
36 H 0.0368 0.0008 0.0227
37 H -0.2572 0.1663 -0.0546
38 H 0.0430 -0.1845 0.3075
39 H 0.0293 -0.0517 -0.2305
40 H 0.0726 0.0215 0.1495
41 H 0.0840 0.0025 0.0672
42 H -0.0068 -0.0014 0.0018
43 H -0.0078 0.0114 -0.0240
44 H 0.0907 0.0632 -0.1067
45 H -0.0204 0.0144 0.0117
46 H 0.0995 0.0244 0.0999
47 H 0.0025 -0.0159 -0.0036
48 H 0.0117 -0.0091 -0.0135
49 H -0.0129 0.0122 -0.0162
Vibrational Mode 47
----------------------------------------------------
Harmonic frequency: 883.70 cm**-1
Reduced mass: 1.9069 amu
Force constant: 0.8774 mdyne/A
IR intensity: 2.0278 km/mol
Normal mode:
X Y Z
1 O 0.0151 0.0144 -0.0147
2 O -0.0024 -0.0010 0.0023
3 O -0.0256 -0.0363 0.0047
4 C 0.0175 0.0349 0.0041
5 C 0.0076 0.0216 0.0169
6 C 0.0646 0.0438 -0.0225
7 C 0.0487 0.0470 0.0984
8 C -0.0976 -0.0609 -0.0434
9 C 0.0237 0.0232 0.0098
10 C 0.0025 -0.0228 0.0086
11 C 0.0388 0.0430 -0.0375
12 C -0.0456 -0.0806 0.0287
13 C -0.0197 -0.0274 -0.0412
14 C -0.0112 -0.0180 0.0214
15 C 0.0298 -0.0260 -0.0190
16 C 0.0102 0.0123 -0.0307
17 C -0.0058 0.0213 -0.0161
18 C -0.0022 -0.0267 -0.0289
19 C -0.0290 0.0161 -0.0152
20 C -0.0085 0.0032 0.0674
21 C -0.0139 -0.0157 -0.0017
22 C 0.0042 0.0703 -0.0145
23 C 0.0521 -0.0114 0.0140
24 H 0.0237 0.0796 0.0207
25 H 0.0333 0.0821 -0.0380
26 H -0.0545 -0.2431 0.2790
27 H -0.1998 0.0926 -0.1345
28 H -0.1252 0.1232 0.0761
29 H -0.0733 -0.0053 -0.2230
30 H -0.1197 -0.1622 -0.0414
31 H 0.0234 0.1271 0.2063
32 H 0.0673 0.0643 -0.0111
33 H -0.0250 -0.1214 0.1919
34 H 0.0904 -0.1255 -0.0818
35 H 0.0423 0.0414 0.0711
36 H -0.0457 -0.0054 0.0199
37 H -0.1605 0.0500 -0.0313
38 H 0.0541 -0.0569 0.1412
39 H -0.0099 -0.0084 0.0578
40 H -0.0228 -0.0266 0.0158
41 H -0.0307 -0.0482 -0.1440
42 H -0.0255 -0.0138 0.0047
43 H -0.0183 0.0201 -0.0521
44 H 0.0058 0.1093 0.2729
45 H 0.0033 -0.0311 -0.0097
46 H -0.0206 -0.2022 -0.4104
47 H -0.0659 0.0710 -0.0277
48 H 0.0170 -0.0150 -0.0206
49 H 0.0552 0.0038 0.0060
Vibrational Mode 48
----------------------------------------------------
Harmonic frequency: 891.86 cm**-1
Reduced mass: 1.3867 amu
Force constant: 0.6499 mdyne/A
IR intensity: 2.1839 km/mol
Normal mode:
X Y Z
1 O 0.0226 0.0262 -0.0129
2 O -0.0062 0.0011 0.0050
3 O -0.0013 -0.0149 0.0024
4 C 0.0085 0.0047 -0.0024
5 C 0.0121 0.0161 0.0105
6 C 0.0080 0.0123 0.0035
7 C 0.0139 0.0314 0.0189
8 C -0.0362 -0.0693 0.0074
9 C 0.0064 -0.0180 0.0034
10 C -0.0006 -0.0258 0.0179
11 C 0.0204 0.0220 -0.0145
12 C -0.0048 -0.0121 0.0122
13 C -0.0074 -0.0228 -0.0185
14 C -0.0171 -0.0041 0.0174
15 C 0.0024 0.0042 -0.0100
16 C 0.0043 -0.0088 -0.0025
17 C -0.0040 0.0175 -0.0173
18 C -0.0050 0.0477 0.0601
19 C -0.0185 0.0053 0.0002
20 C -0.0017 -0.0491 -0.0858
21 C -0.0084 -0.0098 -0.0046
22 C -0.0002 0.0357 -0.0085
23 C 0.0275 -0.0060 0.0075
24 H 0.0221 0.0417 0.0113
25 H 0.0135 0.0196 0.0093
26 H -0.0252 -0.0924 0.0922
27 H -0.0787 0.0436 -0.0854
28 H -0.0368 0.1480 0.1492
29 H -0.0201 0.0045 -0.2279
30 H -0.0496 -0.0691 -0.0165
31 H 0.0259 0.0533 0.0967
32 H 0.0064 -0.0253 -0.0002
33 H -0.0324 0.0058 0.0279
34 H 0.0183 -0.0578 -0.0248
35 H 0.0175 0.0051 0.0121
36 H -0.0164 -0.0223 0.0158
37 H -0.0640 -0.0063 -0.0151
38 H 0.0209 0.0101 0.0128
39 H -0.0058 0.0212 0.0136
40 H -0.0121 0.0019 -0.0645
41 H -0.0081 0.0199 0.0323
42 H -0.0184 -0.0003 -0.0043
43 H -0.0191 0.0209 -0.0333
44 H -0.0421 -0.2156 -0.4838
45 H 0.0111 -0.0162 -0.0086
46 H 0.0510 0.2512 0.6614
47 H -0.0218 0.0304 -0.0342
48 H 0.0086 -0.0092 -0.0085
49 H 0.0215 -0.0151 0.0169
Vibrational Mode 49
----------------------------------------------------
Harmonic frequency: 893.83 cm**-1
Reduced mass: 2.4472 amu
Force constant: 1.1519 mdyne/A
IR intensity: 4.8620 km/mol
Normal mode:
X Y Z
1 O -0.0166 -0.0075 0.0051
2 O 0.0260 -0.0022 -0.0175
3 O -0.0408 -0.0573 0.0059
4 C 0.0031 0.0270 0.0043
5 C 0.0362 -0.0589 -0.0502
6 C 0.0025 -0.0200 -0.0387
7 C 0.0387 -0.0931 0.0833
8 C -0.0410 0.1409 -0.0311
9 C 0.0525 -0.0077 -0.0099
10 C -0.0188 0.0271 -0.0681
11 C 0.0172 0.0104 -0.0286
12 C -0.0197 -0.0017 -0.0468
13 C -0.0624 0.1036 0.0659
14 C -0.0053 -0.0054 0.0214
15 C 0.0190 0.0174 0.0104
16 C 0.0196 -0.0004 0.0134
17 C -0.0124 -0.0874 0.0305
18 C -0.0106 0.0186 0.0193
19 C -0.0405 0.0302 -0.0157
20 C -0.0148 -0.0556 -0.0039
21 C -0.0232 -0.0246 -0.0067
22 C 0.0011 0.1168 -0.0264
23 C 0.0849 -0.0195 0.0228
24 H 0.0430 -0.1373 -0.0470
25 H -0.0926 -0.0760 -0.1090
26 H 0.0119 -0.0051 0.0772
27 H 0.0967 -0.1021 0.1233
28 H -0.0908 -0.2597 -0.2961
29 H -0.0440 -0.0081 0.4241
30 H -0.0212 -0.1218 -0.0234
31 H 0.0458 0.0353 0.1003
32 H 0.0677 0.1452 -0.0628
33 H 0.1253 -0.1159 0.0293
34 H 0.0646 -0.0110 0.0103
35 H -0.0343 0.1319 0.2202
36 H -0.0209 -0.0656 0.0202
37 H -0.0092 -0.0575 0.0058
38 H 0.0473 0.0503 -0.0345
39 H -0.0170 0.0248 0.1295
40 H -0.0325 -0.0071 -0.0706
41 H -0.0442 0.0038 -0.0181
42 H 0.0436 0.1164 -0.0706
43 H 0.1066 -0.1060 0.2484
44 H -0.0037 -0.0492 -0.1403
45 H 0.0381 0.0881 0.0157
46 H 0.0314 0.0005 0.1849
47 H -0.1386 0.1150 -0.0703
48 H -0.0730 0.0683 0.0915
49 H 0.0867 0.0034 0.0189
Vibrational Mode 50
----------------------------------------------------
Harmonic frequency: 900.73 cm**-1
Reduced mass: 2.2913 amu
Force constant: 1.0953 mdyne/A
IR intensity: 3.4878 km/mol
Normal mode:
X Y Z
1 O -0.0611 -0.0923 0.0305
2 O -0.0000 -0.0064 -0.0052
3 O 0.0372 0.0421 -0.0035
4 C 0.0170 0.0265 0.0115
5 C 0.0154 0.0226 -0.0111
6 C 0.0813 0.0359 -0.0485
7 C 0.0279 0.0395 0.1029
8 C -0.0307 0.0824 -0.1159
9 C 0.0058 0.0108 0.0043
10 C 0.0318 0.0567 -0.0093
11 C -0.0271 -0.0714 0.0142
12 C -0.0531 -0.0518 0.0316
13 C -0.0125 -0.0299 -0.0310
14 C -0.0239 0.0346 -0.0340
15 C 0.0027 -0.0039 0.0200
16 C 0.0034 0.0067 -0.0101
17 C 0.0278 0.0550 0.0340
18 C 0.0040 -0.0308 0.0358
19 C 0.0197 -0.0247 0.0253
20 C -0.0020 0.0277 -0.0436
21 C 0.0162 0.0182 0.0025
22 C 0.0062 -0.0945 0.0212
23 C -0.0587 0.0125 -0.0161
24 H 0.0047 0.0789 -0.0081
25 H 0.0147 0.1009 -0.0898
26 H -0.0442 -0.1813 0.2328
27 H -0.1812 0.0866 -0.0612
28 H -0.0623 -0.2279 -0.3182
29 H -0.0696 -0.0239 0.2482
30 H 0.1123 0.1297 0.0189
31 H -0.0668 -0.1183 -0.2172
32 H 0.0236 0.0714 0.0124
33 H -0.0277 -0.0919 0.1726
34 H 0.0527 -0.1040 -0.0519
35 H -0.0008 -0.0144 0.0553
36 H -0.0223 0.0670 -0.0305
37 H 0.1117 0.0132 0.0273
38 H 0.0669 0.0505 -0.0131
39 H -0.0005 0.0038 0.0053
40 H -0.0067 -0.0075 0.0103
41 H -0.0055 -0.0154 -0.0501
42 H -0.0131 -0.2062 0.1452
43 H -0.0626 0.0507 -0.2514
44 H -0.0723 -0.1450 -0.1102
45 H -0.0850 -0.0711 0.0080
46 H -0.0746 0.1697 0.1794
47 H 0.1531 -0.0965 0.0573
48 H 0.0866 -0.0703 -0.1213
49 H -0.0632 -0.0061 -0.0018
Vibrational Mode 51
----------------------------------------------------
Harmonic frequency: 910.02 cm**-1
Reduced mass: 2.1306 amu
Force constant: 1.0396 mdyne/A
IR intensity: 14.0027 km/mol
Normal mode:
X Y Z
1 O 0.0482 0.0884 -0.0363
2 O 0.0287 0.0031 -0.0086
3 O 0.0555 0.0489 -0.0011
4 C 0.0056 0.0406 0.0035
5 C 0.0166 0.0169 0.0341
6 C -0.0067 0.0035 0.0607
7 C 0.0517 0.0056 0.0370
8 C -0.0708 0.0079 -0.0009
9 C -0.0299 0.0069 0.0226
10 C -0.0463 -0.0539 -0.0419
11 C -0.0044 -0.0312 0.0011
12 C 0.0065 -0.0307 -0.0066
13 C -0.0077 0.0102 -0.0104
14 C -0.0475 0.0243 -0.0326
15 C 0.0199 -0.0296 0.0084
16 C -0.0149 -0.0022 -0.0320
17 C -0.0628 -0.1235 -0.0410
18 C 0.0054 -0.0198 0.0032
19 C 0.0069 -0.0344 0.0274
20 C 0.0070 0.0571 -0.0280
21 C 0.0151 0.0158 0.0058
22 C 0.0109 -0.1055 0.0236
23 C -0.0644 0.0150 -0.0179
24 H 0.0383 0.0300 0.0346
25 H 0.0128 -0.0160 0.0733
26 H 0.0388 -0.1614 0.0983
27 H -0.0024 -0.0068 -0.1190
28 H -0.1327 0.0025 -0.0100
29 H -0.0026 -0.0137 0.0151
30 H 0.0469 0.0269 0.0044
31 H -0.0646 -0.0220 -0.0809
32 H 0.0785 -0.0009 -0.0490
33 H 0.0062 -0.0404 0.0543
34 H 0.0650 0.0245 -0.0528
35 H 0.0397 0.0612 0.0190
36 H -0.0703 0.0969 -0.0284
37 H 0.0356 0.0692 0.0109
38 H 0.0776 -0.0113 0.0840
39 H 0.0080 -0.0184 -0.1019
40 H 0.0169 -0.0008 0.0279
41 H 0.0245 -0.0086 -0.0199
42 H 0.0351 0.3847 -0.2677
43 H 0.1434 -0.1278 0.5068
44 H -0.0458 -0.0420 0.0281
45 H 0.1251 0.1377 0.0022
46 H -0.0549 0.1085 0.0050
47 H 0.2208 -0.1079 0.0823
48 H -0.1646 0.1428 0.2179
49 H -0.0760 -0.0305 0.0019
Vibrational Mode 52
----------------------------------------------------
Harmonic frequency: 931.63 cm**-1
Reduced mass: 2.2071 amu
Force constant: 1.1286 mdyne/A
IR intensity: 2.9231 km/mol
Normal mode:
X Y Z
1 O 0.0009 -0.0065 0.0052
2 O -0.0119 0.0001 0.0035
3 O 0.1152 0.0533 0.0119
4 C 0.0180 0.0006 -0.0317
5 C 0.0114 -0.0177 -0.0249
6 C -0.0368 -0.0053 -0.0362
7 C 0.0042 -0.0729 0.0434
8 C -0.0044 -0.0136 0.0231
9 C 0.0179 -0.0772 0.0105
10 C 0.0096 0.0026 0.0105
11 C 0.0772 0.0775 -0.0424
12 C 0.0113 -0.0085 -0.0103
13 C -0.0323 0.0599 0.0164
14 C -0.1169 -0.0174 0.0075
15 C -0.0207 0.0399 0.0049
16 C 0.0087 -0.0616 0.0176
17 C 0.0219 0.0347 0.0141
18 C -0.0160 0.0577 -0.0534
19 C -0.0629 -0.0605 0.0201
20 C 0.0045 0.0754 -0.0154
21 C -0.0043 -0.0242 0.0072
22 C 0.0059 -0.0506 0.0105
23 C -0.0400 0.0158 -0.0132
24 H 0.0357 -0.0059 -0.0204
25 H -0.1280 0.0178 -0.1034
26 H 0.0000 0.0486 0.0087
27 H 0.0775 -0.0812 0.1172
28 H -0.0279 0.0623 0.0695
29 H -0.0042 0.0111 -0.0542
30 H -0.0215 -0.2669 -0.0319
31 H 0.0941 0.1678 0.2873
32 H 0.0267 0.0025 -0.0180
33 H 0.0340 -0.0203 -0.0265
34 H 0.0231 -0.0672 0.0070
35 H 0.0369 0.1299 0.0929
36 H -0.1880 -0.0954 0.0110
37 H -0.0474 -0.1404 -0.0032
38 H 0.0272 0.1205 -0.1507
39 H -0.0218 0.1067 0.0055
40 H -0.0288 0.0338 -0.3195
41 H -0.0038 0.1413 0.3087
42 H -0.0203 -0.1236 0.0882
43 H -0.0285 0.0281 -0.1547
44 H -0.0996 0.0611 0.0986
45 H -0.0242 -0.0291 -0.0046
46 H 0.0715 0.0006 -0.0947
47 H 0.3234 -0.0606 0.0873
48 H 0.0550 -0.0479 -0.0669
49 H -0.1005 -0.1953 0.0380
Vibrational Mode 53
----------------------------------------------------
Harmonic frequency: 942.76 cm**-1
Reduced mass: 1.9628 amu
Force constant: 1.0279 mdyne/A
IR intensity: 3.3825 km/mol
Normal mode:
X Y Z
1 O -0.0182 -0.0101 -0.0040
2 O 0.0159 0.0016 -0.0026
3 O 0.0059 0.0018 0.0015
4 C -0.0192 -0.0239 -0.0360
5 C -0.0845 0.0445 -0.0056
6 C 0.0627 0.0657 0.0275
7 C -0.0473 0.0382 0.0124
8 C 0.0624 0.0377 0.0166
9 C 0.0523 -0.0396 -0.0370
10 C 0.0040 0.0083 -0.0015
11 C 0.0207 -0.0165 -0.0331
12 C -0.0733 -0.0369 0.0528
13 C 0.0835 -0.1002 -0.0634
14 C 0.0042 -0.0136 0.0167
15 C -0.0309 0.0664 0.0247
16 C 0.0397 -0.0302 0.0494
17 C -0.0362 -0.0491 -0.0297
18 C -0.0077 0.0251 -0.0108
19 C -0.0036 -0.0006 -0.0070
20 C -0.0041 -0.0128 0.0105
21 C -0.0026 -0.0117 -0.0017
22 C -0.0076 0.0205 -0.0043
23 C 0.0061 -0.0004 0.0013
24 H -0.1334 0.1585 -0.0071
25 H 0.1018 0.2427 0.0659
26 H 0.0477 0.0153 -0.0668
27 H -0.1478 0.0964 0.1123
28 H 0.0721 -0.0688 -0.0532
29 H 0.0459 0.0050 0.1216
30 H 0.0550 -0.1150 -0.0212
31 H 0.0849 -0.0236 0.0560
32 H -0.0861 0.0925 0.0922
33 H -0.0718 -0.0535 0.1575
34 H -0.0413 0.1269 -0.0293
35 H -0.0178 -0.2009 -0.2326
36 H 0.0133 -0.1885 0.0172
37 H 0.0506 -0.2048 0.0228
38 H -0.0055 0.1590 -0.2347
39 H -0.0416 0.1079 0.2398
40 H -0.0741 0.0044 -0.2675
41 H -0.0764 0.0872 0.1550
42 H 0.0407 0.2092 -0.1513
43 H 0.0198 -0.0234 0.2497
44 H -0.0356 0.0049 -0.0068
45 H 0.0036 0.0124 0.0025
46 H 0.0522 -0.0600 -0.0209
47 H -0.0387 0.0192 -0.0191
48 H -0.0938 0.0805 0.1133
49 H -0.0029 -0.0322 0.0040
Vibrational Mode 54
----------------------------------------------------
Harmonic frequency: 949.41 cm**-1
Reduced mass: 1.7155 amu
Force constant: 0.9111 mdyne/A
IR intensity: 9.0012 km/mol
Normal mode:
X Y Z
1 O 0.0006 0.0010 -0.0004
2 O -0.0028 0.0005 0.0016
3 O 0.0171 0.0111 -0.0006
4 C 0.0089 -0.0095 -0.0236
5 C -0.0401 0.0114 -0.0017
6 C -0.0061 0.0060 -0.0137
7 C -0.0325 -0.0581 -0.0191
8 C 0.0190 -0.0128 0.0263
9 C 0.0527 0.0861 -0.0330
10 C -0.0027 0.0031 0.0105
11 C 0.0366 0.0571 -0.0159
12 C -0.0260 -0.0474 -0.0097
13 C 0.0316 0.0297 0.0070
14 C -0.0343 -0.0276 -0.0484
15 C -0.0130 -0.0149 0.0068
16 C 0.0452 0.0935 -0.0004
17 C 0.0042 0.0018 0.0017
18 C 0.0067 -0.0884 0.0809
19 C -0.0125 -0.0113 0.0209
20 C -0.0226 0.0186 -0.0177
21 C 0.0050 0.0119 0.0018
22 C 0.0105 -0.0369 0.0086
23 C -0.0149 0.0016 -0.0043
24 H -0.0501 0.0061 -0.0031
25 H -0.0164 0.0423 -0.0199
26 H -0.0361 0.1935 -0.0892
27 H 0.1160 -0.0705 0.1808
28 H 0.0075 0.0444 0.0617
29 H 0.0201 0.0065 -0.0347
30 H -0.0055 -0.1396 -0.0087
31 H -0.0003 0.1272 0.1543
32 H -0.0080 0.1061 0.0190
33 H 0.0991 -0.1382 0.0380
34 H 0.0007 0.1050 0.0080
35 H 0.0186 0.0119 -0.0664
36 H -0.0666 -0.0855 -0.0406
37 H -0.0353 -0.0536 0.0041
38 H -0.0472 -0.0343 -0.0056
39 H -0.0198 -0.0843 0.3569
40 H -0.0704 -0.0792 0.2520
41 H -0.1300 -0.2053 -0.5364
42 H 0.0027 -0.0070 0.0059
43 H -0.0009 0.0022 -0.0086
44 H -0.0665 -0.1872 -0.0393
45 H -0.0168 -0.0264 -0.0049
46 H -0.2236 0.1455 0.0010
47 H 0.1175 -0.0391 0.0383
48 H 0.0034 -0.0036 -0.0033
49 H -0.0181 -0.0061 0.0061
Vibrational Mode 55
----------------------------------------------------
Harmonic frequency: 968.36 cm**-1
Reduced mass: 1.9913 amu
Force constant: 1.1002 mdyne/A
IR intensity: 12.7959 km/mol
Normal mode:
X Y Z
1 O -0.0064 -0.0100 0.0032
2 O 0.0114 -0.0034 -0.0084
3 O 0.0401 0.0067 0.0071
4 C -0.0071 0.0085 0.0769
5 C -0.0239 -0.0735 -0.0102
6 C 0.0612 -0.0452 -0.0052
7 C -0.0452 0.1222 -0.0681
8 C -0.0256 0.0073 -0.0302
9 C 0.0451 -0.0164 0.0282
10 C -0.0153 0.0244 -0.0215
11 C 0.0206 0.0156 0.0125
12 C -0.0039 0.0664 -0.0737
13 C 0.0349 -0.0576 0.0941
14 C -0.0549 0.0127 0.0450
15 C 0.0393 -0.0252 -0.0455
16 C 0.0465 -0.0089 -0.0273
17 C -0.0011 -0.0143 0.0207
18 C -0.0064 0.0105 -0.0003
19 C -0.0393 -0.0262 -0.0038
20 C -0.0036 0.0259 -0.0090
21 C -0.0137 -0.0186 0.0032
22 C 0.0004 0.0101 -0.0021
23 C -0.0030 0.0042 -0.0015
24 H 0.0297 -0.2712 -0.0064
25 H 0.1737 -0.2466 0.0749
26 H -0.2096 0.0867 0.0969
27 H -0.0977 0.1138 -0.1694
28 H 0.0575 -0.0321 -0.0459
29 H -0.0528 0.0012 0.0128
30 H -0.1837 0.1060 -0.0163
31 H 0.0788 -0.0091 0.0399
32 H -0.0542 0.1588 -0.0064
33 H 0.0799 -0.0032 -0.0501
34 H -0.1208 0.2154 0.1250
35 H -0.2129 -0.3183 -0.0633
36 H -0.0895 0.0985 0.0380
37 H -0.2050 0.1179 -0.0575
38 H 0.1563 -0.0145 0.1952
39 H -0.0288 0.0474 0.2002
40 H -0.0835 -0.0409 -0.1880
41 H -0.0927 -0.0102 -0.1041
42 H 0.0200 -0.0025 0.0065
43 H 0.0086 -0.0166 0.0247
44 H -0.0716 -0.0267 0.0265
45 H -0.0016 -0.0159 0.0071
46 H 0.0109 0.0134 -0.0160
47 H 0.1648 0.0029 0.0303
48 H -0.0107 0.0117 0.0067
49 H -0.0393 -0.1197 0.0237
Vibrational Mode 56
----------------------------------------------------
Harmonic frequency: 996.11 cm**-1
Reduced mass: 2.0219 amu
Force constant: 1.1820 mdyne/A
IR intensity: 7.4619 km/mol
Normal mode:
X Y Z
1 O 0.0220 0.0211 -0.0041
2 O -0.0182 0.0031 0.0049
3 O -0.0255 -0.0025 -0.0049
4 C 0.0193 0.0578 0.0054
5 C -0.1320 -0.0464 0.0551
6 C -0.0889 -0.0594 0.0293
7 C 0.0814 0.0673 0.0175
8 C -0.0356 0.0182 -0.0066
9 C -0.0101 -0.0054 -0.0673
10 C -0.0026 -0.0584 -0.0286
11 C -0.0045 -0.0540 -0.0561
12 C 0.0635 0.0276 -0.0227
13 C 0.0239 0.0105 0.0008
14 C 0.0069 0.0129 -0.0278
15 C -0.0076 0.0341 0.0552
16 C 0.0510 0.0086 0.0619
17 C 0.0249 0.0278 0.0115
18 C 0.0060 -0.0111 0.0161
19 C 0.0281 0.0219 0.0005
20 C 0.0034 -0.0102 0.0078
21 C 0.0150 0.0197 -0.0008
22 C 0.0068 -0.0283 0.0091
23 C -0.0041 -0.0034 -0.0002
24 H -0.1952 -0.0941 0.0370
25 H -0.1431 -0.1042 -0.0220
26 H -0.0948 -0.1993 0.2543
27 H 0.0678 -0.0134 -0.3772
28 H -0.1445 0.0020 -0.0268
29 H 0.0942 -0.0208 0.0211
30 H 0.0544 -0.1353 -0.0385
31 H -0.0513 -0.0080 -0.0056
32 H -0.0458 -0.0904 0.0181
33 H 0.1432 0.0116 -0.2550
34 H -0.0671 0.0028 0.0515
35 H 0.0765 0.0606 -0.0994
36 H 0.0278 -0.2273 -0.0211
37 H 0.0617 -0.2080 0.0502
38 H 0.0953 0.1690 -0.1655
39 H -0.0265 0.0630 0.2847
40 H -0.0791 -0.0224 -0.1055
41 H -0.0959 0.0126 -0.0188
42 H -0.0573 -0.0811 0.0766
43 H 0.0189 -0.0020 -0.1447
44 H 0.0995 0.0472 -0.0086
45 H 0.0703 0.1196 0.0054
46 H -0.0497 -0.0086 -0.0617
47 H -0.0539 -0.0268 -0.0078
48 H 0.0727 -0.0613 -0.0679
49 H 0.0322 0.1173 -0.0237
Vibrational Mode 57
----------------------------------------------------
Harmonic frequency: 1000.20 cm**-1
Reduced mass: 1.8326 amu
Force constant: 1.0801 mdyne/A
IR intensity: 11.0217 km/mol
Normal mode:
X Y Z
1 O 0.0128 0.0127 -0.0072
2 O -0.0247 0.0053 0.0111
3 O -0.0247 -0.0070 -0.0028
4 C -0.0046 0.0676 -0.0163
5 C -0.0429 0.0401 -0.0012
6 C -0.0051 0.0040 -0.0220
7 C -0.0217 -0.0672 -0.0118
8 C -0.0071 -0.0138 0.0443
9 C 0.0298 -0.0101 0.0569
10 C 0.0035 -0.0477 -0.0093
11 C -0.0713 -0.0341 0.0070
12 C -0.0610 -0.0767 -0.0153
13 C 0.0584 0.0451 0.0147
14 C -0.0018 0.0861 0.0221
15 C 0.0605 -0.0671 0.0109
16 C 0.0429 -0.0612 -0.0473
17 C 0.0271 0.0210 -0.0014
18 C -0.0041 0.0141 -0.0195
19 C 0.0257 0.0213 -0.0032
20 C -0.0028 -0.0232 0.0059
21 C 0.0103 0.0081 -0.0036
22 C 0.0035 -0.0141 0.0048
23 C 0.0023 -0.0032 0.0016
24 H 0.0321 0.1047 0.0120
25 H -0.1134 0.1080 -0.0999
26 H -0.0060 0.1361 -0.0872
27 H 0.2022 -0.1284 0.0705
28 H -0.1375 0.0752 0.0890
29 H 0.1428 -0.0220 -0.0340
30 H 0.0022 0.0856 0.0076
31 H -0.2615 0.0233 -0.1610
32 H 0.0078 0.2115 0.0164
33 H 0.1372 -0.2266 0.1061
34 H 0.0185 0.1919 0.0057
35 H 0.0302 0.0090 -0.1215
36 H -0.0204 0.2609 0.0175
37 H 0.0345 0.1562 0.0137
38 H 0.1573 -0.0498 0.1990
39 H -0.0487 0.1158 0.1591
40 H -0.0924 -0.0205 -0.4082
41 H -0.0864 0.0846 0.0951
42 H -0.0484 -0.0444 0.0476
43 H 0.0287 -0.0046 -0.1109
44 H 0.0156 0.0350 -0.0005
45 H 0.0191 0.0371 -0.0073
46 H 0.0396 -0.0259 0.0538
47 H -0.0594 -0.0126 -0.0144
48 H 0.0579 -0.0524 -0.0526
49 H 0.0333 0.1012 -0.0188
Vibrational Mode 58
----------------------------------------------------
Harmonic frequency: 1023.95 cm**-1
Reduced mass: 1.7049 amu
Force constant: 1.0532 mdyne/A
IR intensity: 6.3201 km/mol
Normal mode:
X Y Z
1 O 0.0096 0.0149 -0.0053
2 O -0.0054 0.0004 0.0042
3 O -0.0200 0.0104 -0.0070
4 C 0.0851 0.0113 -0.0336
5 C 0.0523 -0.0109 0.0574
6 C 0.0525 -0.0237 -0.0223
7 C -0.0795 0.0237 0.0252
8 C -0.0312 -0.0183 -0.0117
9 C -0.0368 0.0022 0.0272
10 C -0.0179 -0.0114 0.0145
11 C 0.0318 -0.0014 -0.0297
12 C -0.0420 -0.0074 -0.0635
13 C 0.0328 0.0021 0.0747
14 C 0.0144 -0.0143 -0.0636
15 C -0.0665 0.0236 0.0418
16 C -0.0433 -0.0057 -0.0110
17 C 0.0035 0.0005 -0.0068
18 C 0.0020 0.0050 -0.0144
19 C 0.0283 0.0211 0.0150
20 C 0.0057 -0.0144 0.0045
21 C 0.0205 0.0200 -0.0022
22 C 0.0038 -0.0356 0.0081
23 C 0.0051 -0.0064 0.0022
24 H 0.1388 -0.0263 0.0613
25 H 0.0714 -0.1032 -0.0034
26 H -0.3313 0.2412 0.1959
27 H -0.0243 0.0145 0.0747
28 H -0.1815 0.0478 0.0184
29 H 0.0446 -0.0231 -0.0422
30 H 0.1908 -0.1788 0.0010
31 H -0.0522 0.0681 0.0436
32 H 0.0810 0.1874 -0.0844
33 H 0.1182 -0.1450 0.0818
34 H 0.0321 0.2420 0.0212
35 H -0.1783 -0.2202 0.0176
36 H 0.0033 -0.0773 -0.0520
37 H 0.1213 -0.1645 0.0474
38 H -0.1752 0.0289 -0.2349
39 H 0.0266 -0.0015 -0.2625
40 H 0.0703 0.0416 0.0774
41 H 0.0868 0.0247 0.1064
42 H -0.0182 0.0082 -0.0020
43 H 0.0430 -0.0225 -0.0096
44 H 0.0815 0.0670 -0.0065
45 H -0.0230 -0.0613 -0.0067
46 H 0.0056 -0.0049 0.0220
47 H -0.1996 -0.0282 -0.0339
48 H 0.0179 -0.0160 -0.0168
49 H 0.0575 0.1711 -0.0287
Vibrational Mode 59
----------------------------------------------------
Harmonic frequency: 1030.90 cm**-1
Reduced mass: 2.1268 amu
Force constant: 1.3317 mdyne/A
IR intensity: 27.2963 km/mol
Normal mode:
X Y Z
1 O -0.0225 -0.0253 0.0242
2 O 0.0738 -0.0184 -0.0437
3 O -0.0117 0.0103 -0.0047
4 C 0.0929 -0.0399 0.0334
5 C -0.0435 0.0543 0.0122
6 C -0.0808 -0.0165 0.0028
7 C 0.0658 -0.0295 -0.0158
8 C -0.0097 -0.0626 -0.0757
9 C -0.0119 0.0020 0.0170
10 C -0.0320 0.1548 0.0090
11 C 0.0322 0.0198 0.0520
12 C -0.0004 -0.0294 -0.0019
13 C 0.0329 0.0286 -0.0224
14 C -0.0075 0.0055 0.0074
15 C -0.0584 -0.0089 -0.0340
16 C 0.0243 -0.0256 -0.0080
17 C -0.0556 -0.0375 0.0674
18 C -0.0005 0.0065 -0.0081
19 C 0.0241 0.0106 -0.0013
20 C -0.0003 -0.0119 0.0035
21 C 0.0126 0.0136 -0.0014
22 C 0.0013 -0.0256 0.0069
23 C 0.0061 -0.0055 0.0030
24 H -0.0076 0.1551 0.0189
25 H -0.0805 -0.0511 -0.0061
26 H -0.2063 0.0568 0.2087
27 H 0.2354 -0.1287 -0.1934
28 H 0.3352 -0.0091 -0.0093
29 H -0.3725 0.0597 -0.1802
30 H -0.0099 0.0813 0.0398
31 H 0.0262 0.0076 0.0083
32 H -0.0127 0.0415 0.0218
33 H 0.0703 -0.0727 -0.0047
34 H 0.0023 0.0701 -0.0142
35 H 0.1301 0.1254 -0.1371
36 H 0.0106 0.0553 0.0047
37 H -0.0880 0.0144 -0.0335
38 H -0.1331 -0.0646 -0.0211
39 H -0.0193 0.0692 0.0759
40 H -0.0451 -0.0075 -0.1847
41 H -0.0432 0.0437 0.0548
42 H 0.1271 -0.0104 -0.0094
43 H -0.1279 0.0331 0.1734
44 H 0.0496 0.0421 -0.0109
45 H -0.1345 -0.2229 -0.0042
46 H -0.0000 -0.0054 0.0151
47 H -0.1687 -0.0205 -0.0322
48 H -0.1117 0.1096 0.0806
49 H 0.0456 0.1251 -0.0227
Vibrational Mode 60
----------------------------------------------------
Harmonic frequency: 1043.35 cm**-1
Reduced mass: 2.0259 amu
Force constant: 1.2994 mdyne/A
IR intensity: 11.5657 km/mol
Normal mode:
X Y Z
1 O 0.0261 0.0291 -0.0102
2 O -0.0217 0.0038 0.0094
3 O 0.0359 0.0008 0.0074
4 C 0.0549 0.0155 0.0505
5 C -0.0159 0.0525 0.0265
6 C -0.0298 -0.0137 0.0113
7 C 0.0128 -0.0229 -0.0320
8 C -0.0448 0.0165 -0.0336
9 C 0.0158 -0.0188 -0.0207
10 C -0.0587 -0.0524 -0.0188
11 C 0.0205 -0.0621 0.0648
12 C -0.0590 -0.0415 0.0125
13 C 0.0724 0.0455 -0.0173
14 C 0.0479 -0.0776 0.0600
15 C -0.0364 0.0758 -0.0693
16 C -0.0348 0.0206 0.0105
17 C 0.0324 0.0084 0.0139
18 C -0.0041 0.0016 0.0056
19 C -0.0300 -0.0523 -0.0178
20 C -0.0005 0.0309 -0.0095
21 C -0.0468 -0.0372 0.0023
22 C -0.0171 0.0808 -0.0212
23 C -0.0003 0.0082 -0.0016
24 H -0.0934 0.1191 0.0175
25 H 0.0093 0.0218 0.0396
26 H -0.1264 0.1000 0.0617
27 H 0.2254 -0.1209 -0.1266
28 H -0.1563 -0.0166 -0.0627
29 H 0.0941 -0.0329 0.0248
30 H -0.0010 0.2128 0.0416
31 H 0.2468 -0.2349 -0.1018
32 H 0.0108 0.1071 0.0060
33 H 0.0248 -0.1102 0.1090
34 H 0.0779 0.2078 -0.0548
35 H 0.0799 0.0493 -0.1487
36 H 0.1565 -0.0893 0.0470
37 H -0.0285 0.0605 -0.0624
38 H -0.0375 0.0625 -0.0600
39 H 0.0242 -0.0436 -0.1487
40 H 0.0644 0.0196 0.1973
41 H 0.0677 -0.0261 0.0008
42 H -0.0852 -0.0461 0.0683
43 H 0.1416 -0.0814 -0.1246
44 H -0.1170 -0.0713 0.0237
45 H 0.0390 0.0707 -0.0087
46 H 0.0763 -0.0199 -0.0107
47 H 0.1217 0.0764 0.0096
48 H 0.1142 -0.0929 -0.1025
49 H -0.1197 -0.3933 0.0666
Vibrational Mode 61
----------------------------------------------------
Harmonic frequency: 1048.28 cm**-1
Reduced mass: 1.9102 amu
Force constant: 1.2368 mdyne/A
IR intensity: 6.4554 km/mol
Normal mode:
X Y Z
1 O -0.0299 -0.0492 0.0078
2 O -0.0103 0.0051 0.0011
3 O 0.0190 0.0126 0.0008
4 C -0.0398 -0.0217 -0.0868
5 C -0.0165 -0.0219 0.0294
6 C -0.0568 0.0144 0.0092
7 C 0.0633 0.0355 0.0324
8 C -0.0113 0.0137 0.0945
9 C -0.0060 -0.0201 0.1006
10 C 0.0956 0.0205 -0.0659
11 C 0.0122 0.0022 -0.0032
12 C -0.0213 0.0302 -0.0471
13 C 0.0419 -0.0405 0.0415
14 C 0.0353 -0.0365 -0.0015
15 C -0.0219 0.0149 -0.0016
16 C -0.0069 0.0241 -0.0684
17 C 0.0114 -0.0052 0.0019
18 C -0.0047 0.0193 -0.0127
19 C -0.0127 -0.0245 0.0058
20 C 0.0082 0.0199 -0.0082
21 C -0.0248 -0.0204 -0.0017
22 C -0.0074 0.0320 -0.0105
23 C 0.0069 -0.0011 0.0015
24 H 0.1672 0.0383 0.0504
25 H -0.4064 0.1432 -0.2599
26 H 0.1233 -0.2334 0.0505
27 H -0.0109 0.0163 -0.1867
28 H 0.0667 0.0412 0.1143
29 H -0.1501 0.0592 0.0388
30 H 0.2013 -0.1099 0.0241
31 H 0.0315 -0.0099 -0.0026
32 H -0.0427 0.1322 -0.0003
33 H 0.0500 -0.0332 0.0106
34 H -0.1093 0.1278 0.0902
35 H -0.0320 -0.1179 -0.1498
36 H 0.0105 0.1939 -0.0027
37 H 0.2051 0.0934 0.0185
38 H -0.2351 -0.1220 -0.0456
39 H 0.0070 -0.0694 -0.0432
40 H -0.0050 -0.0339 0.0961
41 H -0.0111 -0.0771 -0.2148
42 H 0.0215 0.0152 -0.0085
43 H -0.0797 0.0486 0.0173
44 H -0.0491 -0.0049 0.0058
45 H 0.0600 0.1339 0.0189
46 H 0.1249 -0.0325 0.0360
47 H -0.0342 0.0341 -0.0093
48 H -0.0517 0.0358 0.0515
49 H -0.0484 -0.1838 0.0360
Vibrational Mode 62
----------------------------------------------------
Harmonic frequency: 1063.16 cm**-1
Reduced mass: 1.8032 amu
Force constant: 1.2009 mdyne/A
IR intensity: 22.3420 km/mol
Normal mode:
X Y Z
1 O 0.0190 0.0285 -0.0106
2 O -0.0376 0.0088 0.0269
3 O 0.0143 0.0748 -0.0151
4 C 0.0091 -0.0343 -0.0158
5 C -0.0313 -0.0160 -0.0401
6 C 0.0013 0.0002 0.0027
7 C 0.0030 0.0024 0.0177
8 C 0.0086 0.0537 -0.0171
9 C -0.0072 -0.0088 0.0464
10 C -0.0339 -0.0630 0.0258
11 C 0.0935 0.0141 0.0719
12 C 0.0188 0.0172 0.0268
13 C -0.0142 -0.0013 -0.0232
14 C -0.0495 -0.0074 0.0152
15 C -0.0792 -0.0242 -0.0699
16 C 0.0390 -0.0028 -0.0275
17 C 0.0340 0.0038 -0.0378
18 C -0.0017 0.0145 -0.0068
19 C 0.0138 -0.0172 0.0108
20 C 0.0035 0.0084 -0.0023
21 C -0.0003 -0.0028 -0.0008
22 C -0.0022 -0.0581 0.0125
23 C 0.0454 -0.0292 0.0175
24 H -0.0220 0.0248 -0.0328
25 H 0.1055 0.0269 0.0858
26 H 0.0098 -0.0318 0.0221
27 H -0.0622 0.0316 0.0508
28 H -0.1322 -0.0641 -0.1036
29 H 0.1037 -0.0191 0.1306
30 H 0.1480 0.0447 0.0696
31 H 0.2291 -0.0787 0.0353
32 H -0.0551 -0.0713 0.0500
33 H -0.0125 0.0589 -0.0872
34 H -0.0374 -0.1148 0.0158
35 H 0.0328 0.0495 0.0257
36 H -0.0827 0.2509 0.0095
37 H -0.0886 0.1101 -0.0618
38 H -0.2746 -0.1885 0.0229
39 H -0.0208 0.0190 0.1658
40 H -0.0704 -0.0406 -0.1277
41 H -0.0771 -0.0190 -0.1124
42 H -0.0556 0.0165 -0.0083
43 H 0.1483 -0.0701 -0.0638
44 H -0.0221 0.0020 -0.0007
45 H 0.0342 0.0547 -0.0046
46 H 0.0614 -0.0206 0.0107
47 H -0.5707 -0.0435 -0.1128
48 H 0.0781 -0.0718 -0.0575
49 H 0.1028 0.1623 -0.0159
Vibrational Mode 63
----------------------------------------------------
Harmonic frequency: 1066.85 cm**-1
Reduced mass: 1.7579 amu
Force constant: 1.1788 mdyne/A
IR intensity: 36.2492 km/mol
Normal mode:
X Y Z
1 O -0.0111 -0.0378 -0.0031
2 O -0.0300 0.0079 0.0088
3 O -0.0058 0.0215 -0.0067
4 C -0.0380 -0.0256 0.0716
5 C 0.0617 0.0721 0.0127
6 C -0.0115 0.0181 0.0298
7 C 0.0182 0.0101 -0.0468
8 C -0.0669 0.0126 0.0516
9 C 0.0124 0.0381 -0.0337
10 C 0.0163 0.0026 -0.1174
11 C 0.0310 0.0121 0.0019
12 C -0.0230 -0.0325 -0.0273
13 C 0.0260 -0.0077 0.0277
14 C -0.0530 -0.0187 -0.0256
15 C 0.0082 0.0005 -0.0029
16 C -0.0273 -0.0175 0.0156
17 C 0.0453 -0.0116 0.0279
18 C 0.0038 -0.0119 0.0019
19 C 0.0083 0.0180 0.0109
20 C -0.0085 -0.0188 0.0064
21 C 0.0293 0.0175 0.0017
22 C 0.0037 -0.0589 0.0146
23 C 0.0133 -0.0108 0.0056
24 H 0.0569 -0.0001 0.0108
25 H -0.0894 -0.0534 -0.0398
26 H 0.2455 -0.1196 -0.2172
27 H -0.0451 0.0353 -0.0244
28 H 0.1746 -0.0025 0.0610
29 H -0.2083 0.0542 0.0118
30 H -0.2207 0.0735 -0.0292
31 H 0.2203 -0.0692 0.0881
32 H 0.0681 0.0945 -0.0524
33 H -0.0682 -0.0304 0.1582
34 H 0.0345 0.1534 -0.0112
35 H 0.0323 -0.0044 -0.1062
36 H -0.0985 -0.2430 -0.0161
37 H -0.2146 -0.1204 -0.0233
38 H 0.1155 0.0697 0.0128
39 H 0.0027 0.0015 -0.0989
40 H 0.0422 0.0356 0.0014
41 H 0.0510 0.0487 0.1516
42 H -0.0742 -0.0345 0.0694
43 H 0.1325 -0.0837 -0.0997
44 H 0.0203 -0.0017 -0.0022
45 H 0.1381 0.2644 0.0201
46 H -0.1114 0.0418 -0.0020
47 H -0.2309 -0.0541 -0.0415
48 H 0.0784 -0.0689 -0.0683
49 H 0.1039 0.2914 -0.0480
Vibrational Mode 64
----------------------------------------------------
Harmonic frequency: 1078.75 cm**-1
Reduced mass: 1.9200 amu
Force constant: 1.3164 mdyne/A
IR intensity: 68.6227 km/mol
Normal mode:
X Y Z
1 O 0.0004 -0.0015 -0.0035
2 O -0.0578 0.0136 0.0405
3 O -0.0315 -0.1306 0.0260
4 C 0.0217 -0.0514 -0.0199
5 C -0.0008 0.0171 -0.0065
6 C -0.0055 -0.0027 0.0077
7 C 0.0049 0.0089 0.0117
8 C -0.0125 0.0304 0.0031
9 C -0.0249 0.0241 0.0230
10 C -0.0038 -0.0112 -0.0086
11 C 0.0561 0.0214 0.0475
12 C 0.0066 0.0006 0.0011
13 C -0.0003 -0.0045 -0.0021
14 C 0.0201 0.0055 0.0033
15 C -0.0712 -0.0281 -0.0329
16 C 0.0230 -0.0235 -0.0120
17 C 0.0638 -0.0205 -0.0477
18 C -0.0003 0.0081 -0.0085
19 C 0.0062 0.0552 -0.0180
20 C -0.0044 -0.0398 0.0095
21 C 0.0548 0.0453 0.0012
22 C 0.0023 0.0311 -0.0067
23 C -0.0776 0.0586 -0.0317
24 H 0.0520 0.0964 0.0031
25 H 0.0322 -0.0202 0.0350
26 H -0.0322 -0.0181 0.0538
27 H -0.0537 0.0298 0.0175
28 H 0.0395 -0.0455 -0.0412
29 H -0.1324 0.0335 0.0679
30 H 0.0944 0.0130 0.0477
31 H 0.1374 -0.0319 0.0388
32 H 0.0017 -0.0090 0.0011
33 H 0.0234 -0.0010 -0.0441
34 H -0.0092 -0.0134 0.0053
35 H 0.0073 0.0039 -0.0042
36 H 0.0417 0.0834 -0.0002
37 H -0.0727 -0.0059 -0.0304
38 H -0.2532 -0.1577 -0.0206
39 H -0.0181 0.0503 0.0783
40 H -0.0399 -0.0086 -0.1650
41 H -0.0430 0.0333 0.0332
42 H -0.0209 0.0278 -0.0292
43 H 0.1910 -0.0943 -0.0351
44 H 0.1816 0.1205 -0.0505
45 H 0.0406 0.0742 0.0045
46 H -0.1585 0.0583 0.0073
47 H 0.6896 0.0168 0.1493
48 H 0.0471 -0.0577 -0.0288
49 H -0.0282 0.2199 -0.0637
Vibrational Mode 65
----------------------------------------------------
Harmonic frequency: 1085.88 cm**-1
Reduced mass: 1.5010 amu
Force constant: 1.0428 mdyne/A
IR intensity: 3.9040 km/mol
Normal mode:
X Y Z
1 O -0.0006 0.0160 0.0021
2 O 0.0303 -0.0066 -0.0172
3 O -0.0046 -0.0224 0.0047
4 C 0.0442 0.0310 0.0300
5 C 0.0289 -0.0580 0.0164
6 C -0.0243 0.0608 -0.0173
7 C 0.0296 -0.0230 -0.0201
8 C -0.0119 -0.0033 -0.0374
9 C 0.0182 0.0200 -0.0361
10 C 0.0401 -0.0191 0.0628
11 C 0.0444 -0.0113 0.0479
12 C -0.0343 0.0374 -0.0145
13 C 0.0078 -0.0407 0.0255
14 C -0.0236 0.0008 0.0042
15 C -0.0402 -0.0070 -0.0400
16 C -0.0126 -0.0079 0.0159
17 C -0.0421 0.0195 -0.0067
18 C 0.0024 -0.0047 0.0043
19 C -0.0002 0.0119 -0.0041
20 C -0.0033 -0.0147 0.0051
21 C 0.0254 0.0137 0.0033
22 C -0.0028 -0.0115 0.0025
23 C -0.0115 0.0127 -0.0055
24 H -0.0437 -0.2461 0.0010
25 H -0.3145 0.3306 -0.2268
26 H 0.2212 -0.0851 -0.1788
27 H 0.1073 -0.0562 -0.0586
28 H -0.4013 0.0615 -0.0271
29 H 0.2124 -0.0632 0.0043
30 H -0.0289 0.1135 0.0282
31 H 0.1314 -0.0772 -0.0076
32 H -0.0561 0.0869 0.0210
33 H -0.0173 0.0086 0.0515
34 H -0.1137 -0.0030 0.0865
35 H -0.0770 -0.1243 -0.0301
36 H -0.0011 -0.0536 0.0021
37 H -0.1772 -0.0324 -0.0480
38 H 0.0187 0.0125 0.0224
39 H 0.0029 -0.0127 -0.0316
40 H 0.0217 0.0174 0.0094
41 H 0.0256 0.0250 0.0829
42 H 0.0399 0.0242 -0.0340
43 H -0.1893 0.1149 0.0628
44 H 0.0201 0.0056 0.0021
45 H -0.1053 -0.1913 -0.0157
46 H -0.0987 0.0345 -0.0186
47 H 0.0525 -0.0131 0.0129
48 H -0.0742 0.0673 0.0628
49 H 0.0400 0.1824 -0.0373
Vibrational Mode 66
----------------------------------------------------
Harmonic frequency: 1089.81 cm**-1
Reduced mass: 1.9987 amu
Force constant: 1.3986 mdyne/A
IR intensity: 28.2221 km/mol
Normal mode:
X Y Z
1 O 0.0364 0.0639 0.0019
2 O 0.0052 -0.0015 -0.0049
3 O -0.0029 -0.0071 0.0010
4 C -0.0241 -0.0049 0.0124
5 C 0.0185 -0.0312 -0.0086
6 C -0.0393 0.0670 -0.0160
7 C 0.0729 -0.0135 0.0221
8 C 0.0605 -0.0201 -0.0464
9 C 0.0093 0.0029 0.0369
10 C -0.2087 0.0211 0.0056
11 C -0.0135 0.0115 -0.0444
12 C -0.0367 0.0281 -0.0153
13 C 0.0234 -0.0470 0.0329
14 C 0.0122 0.0096 -0.0266
15 C 0.0076 -0.0067 0.0389
16 C -0.0103 0.0031 -0.0216
17 C 0.0041 -0.0188 0.0644
18 C -0.0017 0.0019 -0.0053
19 C -0.0009 0.0076 0.0067
20 C 0.0019 -0.0030 0.0004
21 C 0.0032 -0.0003 -0.0011
22 C 0.0006 0.0028 -0.0012
23 C -0.0044 0.0021 -0.0019
24 H 0.0949 -0.1412 0.0001
25 H -0.0276 0.1913 0.0032
26 H 0.2276 -0.2061 -0.0673
27 H -0.0340 0.0163 -0.0261
28 H 0.3469 -0.0851 -0.0614
29 H 0.1612 -0.0401 -0.0516
30 H 0.0351 -0.1325 -0.0262
31 H -0.0797 0.0743 0.0445
32 H -0.0593 0.1008 0.0241
33 H -0.0644 0.0304 0.0663
34 H -0.1371 0.0399 0.1058
35 H -0.0186 -0.0855 -0.1145
36 H -0.0347 0.0445 -0.0207
37 H 0.0934 -0.0374 0.0412
38 H -0.0310 -0.0144 -0.0231
39 H 0.0058 -0.0351 -0.0452
40 H 0.0100 -0.0023 0.0306
41 H 0.0115 -0.0125 -0.0332
42 H -0.1269 -0.0385 0.1018
43 H 0.3684 -0.2470 -0.0962
44 H -0.0356 -0.0169 0.0098
45 H -0.1396 -0.2535 -0.0310
46 H 0.0411 -0.0168 0.0226
47 H 0.0457 0.0022 0.0108
48 H 0.2314 -0.1664 -0.2111
49 H -0.0035 0.0069 -0.0012
Vibrational Mode 67
----------------------------------------------------
Harmonic frequency: 1090.06 cm**-1
Reduced mass: 3.0660 amu
Force constant: 2.1465 mdyne/A
IR intensity: 41.8395 km/mol
Normal mode:
X Y Z
1 O -0.0241 -0.0052 0.0154
2 O -0.1653 0.0345 0.1313
3 O 0.0052 0.0364 -0.0081
4 C 0.0487 0.0035 0.0217
5 C 0.0032 -0.0380 0.0098
6 C -0.0226 0.0355 -0.0190
7 C 0.0336 -0.0240 -0.0222
8 C -0.0064 -0.0148 -0.0575
9 C 0.0092 -0.0063 -0.0351
10 C 0.0464 0.0760 0.0773
11 C -0.0452 0.0136 -0.0125
12 C -0.0121 0.0209 0.0053
13 C 0.0017 -0.0200 0.0028
14 C -0.0061 0.0157 -0.0011
15 C 0.0403 0.0061 0.0199
16 C -0.0089 0.0065 0.0210
17 C 0.1990 -0.0855 -0.1971
18 C 0.0019 -0.0080 0.0074
19 C -0.0025 -0.0148 0.0028
20 C 0.0021 0.0118 -0.0022
21 C -0.0176 -0.0143 0.0001
22 C 0.0013 -0.0064 0.0021
23 C 0.0220 -0.0182 0.0094
24 H -0.0397 -0.0956 0.0008
25 H -0.1551 0.1761 -0.1183
26 H -0.1131 0.0680 0.0842
27 H 0.1920 -0.1024 -0.1324
28 H 0.1191 -0.0246 -0.0504
29 H -0.3175 0.0566 -0.0485
30 H -0.1392 0.0454 -0.0237
31 H -0.1720 0.0830 -0.0247
32 H 0.0088 -0.0160 -0.0171
33 H -0.0501 0.0463 -0.0009
34 H -0.0358 -0.0054 0.0205
35 H -0.0643 -0.0840 0.0162
36 H 0.0051 -0.0854 0.0001
37 H -0.0112 -0.0153 0.0138
38 H 0.1714 0.0984 0.0239
39 H 0.0097 -0.0070 -0.0384
40 H 0.0208 0.0116 0.0589
41 H 0.0228 -0.0007 0.0267
42 H 0.1935 0.0971 -0.2181
43 H 0.3104 -0.1127 0.0908
44 H -0.0582 -0.0467 0.0176
45 H -0.1608 -0.3021 -0.0062
46 H 0.0340 -0.0148 -0.0134
47 H -0.1576 -0.0038 -0.0356
48 H -0.1175 0.0148 0.1376
49 H -0.0023 -0.0979 0.0243
Vibrational Mode 68
----------------------------------------------------
Harmonic frequency: 1113.32 cm**-1
Reduced mass: 1.9475 amu
Force constant: 1.4222 mdyne/A
IR intensity: 11.4232 km/mol
Normal mode:
X Y Z
1 O -0.0048 -0.0328 -0.0147
2 O 0.0085 0.0018 -0.0150
3 O -0.0110 0.0053 -0.0037
4 C 0.1238 -0.0367 0.0347
5 C 0.0080 -0.0978 -0.0204
6 C -0.0228 0.0387 0.0579
7 C -0.0016 -0.0168 -0.0379
8 C -0.0625 0.0042 -0.0018
9 C 0.0515 0.0146 -0.0418
10 C 0.0244 -0.0195 -0.0633
11 C 0.0131 0.0436 -0.0099
12 C -0.0430 0.0594 0.0690
13 C 0.0252 -0.0122 -0.0470
14 C 0.0194 0.0974 -0.0161
15 C -0.0383 -0.0579 0.0316
16 C -0.0138 -0.0108 0.0203
17 C -0.0156 0.0062 0.0354
18 C 0.0017 -0.0171 0.0091
19 C 0.0048 -0.0045 0.0013
20 C 0.0009 -0.0007 0.0017
21 C -0.0085 -0.0130 0.0000
22 C 0.0026 0.0152 -0.0029
23 C 0.0053 -0.0044 0.0021
24 H -0.1938 -0.2357 -0.0463
25 H 0.0799 0.2104 0.1379
26 H -0.0713 0.0918 -0.0007
27 H 0.0675 -0.0318 0.0141
28 H -0.0743 0.0022 -0.0060
29 H -0.2432 0.0458 -0.0093
30 H 0.1023 -0.1299 0.0127
31 H -0.3193 0.2403 0.0399
32 H -0.0611 -0.0392 0.0532
33 H -0.2109 0.1657 0.0978
34 H 0.0590 0.0452 -0.0713
35 H 0.0070 -0.0210 -0.0204
36 H 0.0288 0.2659 -0.0189
37 H 0.0196 -0.0332 0.0330
38 H -0.1149 -0.0920 -0.0082
39 H 0.0088 0.0119 -0.0717
40 H 0.0365 0.0251 0.0127
41 H 0.0425 0.0242 0.0993
42 H -0.1117 0.0227 0.0496
43 H 0.0460 -0.0401 -0.0533
44 H -0.1564 -0.1176 0.0465
45 H 0.1763 0.3506 0.0107
46 H 0.0410 -0.0261 0.0042
47 H 0.0248 0.0152 0.0027
48 H 0.0844 -0.0548 -0.0722
49 H -0.0379 -0.1452 0.0280
Vibrational Mode 69
----------------------------------------------------
Harmonic frequency: 1116.48 cm**-1
Reduced mass: 1.6241 amu
Force constant: 1.1928 mdyne/A
IR intensity: 3.3595 km/mol
Normal mode:
X Y Z
1 O -0.0006 -0.0069 -0.0028
2 O 0.0035 -0.0007 -0.0037
3 O 0.0353 -0.0529 0.0217
4 C -0.0269 0.0189 -0.0136
5 C 0.0113 -0.0659 -0.0287
6 C 0.0040 -0.0044 0.0130
7 C 0.0021 -0.0087 -0.0095
8 C 0.0080 -0.0023 0.0073
9 C 0.0165 -0.1039 0.0364
10 C 0.0013 -0.0044 -0.0075
11 C -0.0254 -0.0023 -0.0109
12 C -0.0413 0.0283 0.0606
13 C 0.0230 0.0244 -0.0424
14 C -0.0421 -0.0456 0.0045
15 C 0.0343 0.0395 0.0004
16 C -0.0064 0.0511 -0.0111
17 C -0.0021 0.0029 0.0068
18 C -0.0233 0.0534 -0.0176
19 C -0.0180 0.0290 0.0054
20 C 0.0096 -0.0073 0.0027
21 C 0.0451 0.0088 0.0011
22 C -0.0204 -0.0260 0.0002
23 C -0.0287 0.0394 -0.0166
24 H 0.0150 0.0430 -0.0214
25 H 0.0438 0.1454 0.0486
26 H -0.2021 0.1140 0.1424
27 H 0.2173 -0.1170 -0.1522
28 H 0.0695 -0.0040 0.0110
29 H 0.0219 -0.0020 -0.0040
30 H -0.0803 0.0382 -0.0192
31 H 0.0656 -0.0513 -0.0115
32 H -0.0284 -0.0365 0.0318
33 H -0.1246 0.0805 0.0779
34 H 0.1003 0.0614 -0.0907
35 H -0.0204 -0.0146 0.0343
36 H -0.1916 0.0029 0.0083
37 H 0.0473 0.0367 0.0022
38 H 0.1105 0.0919 -0.0025
39 H 0.0167 -0.0727 -0.0068
40 H 0.0099 -0.0225 0.2079
41 H 0.0063 -0.0972 -0.2124
42 H -0.0028 -0.0046 0.0081
43 H -0.0218 0.0112 -0.0084
44 H -0.1653 -0.0377 0.0229
45 H 0.0341 0.0789 -0.0013
46 H 0.2678 -0.1495 0.0296
47 H 0.0144 -0.0265 0.0084
48 H -0.0008 0.0022 0.0018
49 H 0.1388 0.5942 -0.1129
Vibrational Mode 70
----------------------------------------------------
Harmonic frequency: 1140.79 cm**-1
Reduced mass: 1.3802 amu
Force constant: 1.0583 mdyne/A
IR intensity: 0.8984 km/mol
Normal mode:
X Y Z
1 O -0.0032 -0.0083 -0.0048
2 O 0.0111 0.0026 -0.0125
3 O -0.0390 0.0425 -0.0194
4 C -0.0099 0.0110 -0.0474
5 C 0.0378 -0.0536 -0.0067
6 C 0.0331 0.0203 0.0277
7 C -0.0110 -0.0032 -0.0002
8 C 0.0081 -0.0089 0.0211
9 C -0.0752 -0.0058 0.0019
10 C 0.0006 0.0079 -0.0162
11 C -0.0074 0.0036 0.0242
12 C -0.0023 0.0157 0.0416
13 C -0.0208 -0.0028 -0.0150
14 C -0.0116 -0.0141 -0.0016
15 C 0.0137 0.0073 -0.0146
16 C 0.0304 0.0023 0.0042
17 C -0.0367 -0.0024 0.0263
18 C 0.0145 0.0006 0.0011
19 C 0.0118 0.0208 -0.0035
20 C 0.0037 -0.0072 0.0031
21 C -0.0081 0.0226 -0.0044
22 C 0.0239 -0.0173 0.0094
23 C 0.0197 -0.0477 0.0163
24 H 0.1247 0.1451 0.0088
25 H -0.0913 0.3720 -0.0500
26 H -0.1218 0.0864 0.0759
27 H 0.2224 -0.1163 -0.1411
28 H 0.0848 0.0080 0.0365
29 H -0.0340 0.0129 -0.0177
30 H -0.0946 0.1032 0.0044
31 H 0.0980 -0.0688 -0.0204
32 H 0.0736 -0.1002 -0.0428
33 H 0.0257 0.0140 -0.0641
34 H 0.1423 0.0292 -0.1103
35 H -0.2482 -0.2267 0.2542
36 H -0.0115 -0.1506 0.0009
37 H -0.0965 -0.0210 -0.0219
38 H 0.0568 0.0267 0.0201
39 H -0.0154 0.0328 0.1291
40 H -0.0523 -0.0236 -0.0781
41 H -0.0613 -0.0054 -0.0561
42 H -0.1270 0.0562 0.0259
43 H 0.1478 -0.1033 -0.0100
44 H 0.2902 0.1652 -0.0888
45 H 0.0241 0.0811 -0.0083
46 H -0.1493 0.0705 -0.0344
47 H 0.0603 -0.0199 0.0168
48 H 0.1225 -0.0801 -0.1043
49 H -0.0480 -0.2677 0.0562
Vibrational Mode 71
----------------------------------------------------
Harmonic frequency: 1144.20 cm**-1
Reduced mass: 1.7481 amu
Force constant: 1.3484 mdyne/A
IR intensity: 8.2545 km/mol
Normal mode:
X Y Z
1 O -0.0047 -0.0036 0.0033
2 O 0.0024 0.0038 -0.0049
3 O 0.0649 -0.0398 0.0241
4 C 0.0152 0.0115 -0.0520
5 C -0.0151 -0.0045 0.0311
6 C 0.0186 -0.0019 0.0146
7 C -0.0131 0.0120 0.0194
8 C 0.0107 -0.0174 0.0230
9 C 0.0262 0.0300 -0.0962
10 C -0.0044 0.0361 -0.0239
11 C -0.0121 -0.0030 0.0102
12 C 0.0298 -0.0073 -0.0117
13 C -0.0186 -0.0111 0.0122
14 C -0.0267 -0.0304 0.0872
15 C 0.0172 0.0147 -0.0555
16 C -0.0040 -0.0156 0.0369
17 C -0.0219 -0.0134 0.0203
18 C 0.0084 -0.0005 0.0104
19 C -0.0405 -0.0918 -0.0126
20 C -0.0024 0.0238 -0.0090
21 C 0.0056 -0.0429 0.0211
22 C -0.0419 0.0224 -0.0138
23 C -0.0084 0.0742 -0.0191
24 H -0.1207 0.0565 0.0110
25 H -0.1109 0.0493 -0.0819
26 H 0.0101 -0.0132 0.0045
27 H -0.0329 0.0207 0.0186
28 H 0.0473 0.0236 0.0487
29 H -0.0623 0.0232 -0.0506
30 H 0.1961 -0.0457 0.0334
31 H -0.2010 0.0805 -0.0720
32 H 0.1003 -0.0775 -0.0794
33 H 0.0631 -0.0183 -0.0857
34 H 0.0917 0.0412 -0.0620
35 H -0.1506 -0.1442 0.1374
36 H 0.1884 0.0596 0.0644
37 H 0.2426 0.3054 -0.0269
38 H 0.0035 -0.0277 0.0552
39 H -0.0020 0.0301 -0.0014
40 H 0.0149 0.0101 0.0039
41 H 0.0125 0.0412 0.1256
42 H -0.1041 0.0501 0.0175
43 H 0.1766 -0.1192 0.0027
44 H 0.0157 -0.0016 -0.0052
45 H -0.0269 -0.0367 -0.0033
46 H -0.3624 0.2057 -0.0976
47 H -0.2427 0.0282 -0.0581
48 H 0.1079 -0.0741 -0.0961
49 H 0.0747 0.3376 -0.0713
Vibrational Mode 72
----------------------------------------------------
Harmonic frequency: 1152.23 cm**-1
Reduced mass: 1.9652 amu
Force constant: 1.5372 mdyne/A
IR intensity: 2.3893 km/mol
Normal mode:
X Y Z
1 O -0.0051 -0.0000 0.0152
2 O -0.0094 -0.0011 0.0060
3 O -0.0209 0.0038 -0.0050
4 C -0.1067 0.0774 -0.0278
5 C -0.0253 0.0026 0.0092
6 C 0.0439 -0.0415 0.0042
7 C -0.0206 0.0292 0.0206
8 C 0.0141 -0.0196 0.0389
9 C 0.0721 -0.0337 -0.0798
10 C -0.0280 0.0689 -0.0475
11 C 0.0847 -0.0333 0.0382
12 C 0.0304 -0.0287 0.0097
13 C -0.0082 0.0239 -0.0011
14 C 0.0031 0.1016 -0.0203
15 C -0.0736 -0.0702 -0.0147
16 C -0.0256 0.0117 0.0340
17 C 0.0264 -0.0221 0.0084
18 C -0.0088 -0.0065 0.0111
19 C 0.0196 0.0309 -0.0021
20 C -0.0035 -0.0116 0.0067
21 C 0.0017 0.0065 -0.0064
22 C 0.0098 -0.0005 0.0028
23 C 0.0000 -0.0168 0.0040
24 H -0.1878 0.0619 -0.0144
25 H -0.1657 -0.0945 -0.1599
26 H 0.0262 -0.0189 -0.0116
27 H 0.0623 -0.0300 -0.1257
28 H 0.1193 0.0452 0.0858
29 H 0.2115 -0.0244 -0.0775
30 H 0.2517 -0.0959 0.0581
31 H 0.0995 -0.0583 -0.0033
32 H 0.1628 -0.1282 -0.1122
33 H -0.0529 0.0280 0.0165
34 H 0.2372 0.1497 -0.1681
35 H -0.1414 -0.1139 0.1523
36 H -0.0029 0.2313 -0.0242
37 H -0.2747 -0.1538 -0.0317
38 H -0.0103 -0.0364 0.0232
39 H 0.0108 -0.0239 -0.0610
40 H 0.0565 0.0329 0.1180
41 H 0.0657 -0.0075 0.0528
42 H 0.0438 -0.0362 0.0088
43 H 0.0496 -0.0321 0.0136
44 H -0.2259 -0.1466 0.0599
45 H -0.0963 -0.1885 -0.0002
46 H 0.2241 -0.1451 0.0242
47 H 0.0876 -0.0026 0.0173
48 H -0.0351 0.0185 0.0257
49 H -0.0213 -0.0833 0.0172
Vibrational Mode 73
----------------------------------------------------
Harmonic frequency: 1155.30 cm**-1
Reduced mass: 1.5925 amu
Force constant: 1.2523 mdyne/A
IR intensity: 3.3333 km/mol
Normal mode:
X Y Z
1 O -0.0094 -0.0018 0.0013
2 O 0.0050 0.0091 -0.0073
3 O -0.0005 -0.0023 0.0014
4 C 0.0999 -0.0147 0.0092
5 C -0.0231 0.0606 0.0150
6 C 0.0109 0.0274 0.0092
7 C -0.0143 -0.0145 -0.0065
8 C -0.0103 -0.0072 -0.0049
9 C -0.0660 -0.0812 -0.0236
10 C 0.0455 0.0194 -0.0001
11 C -0.0053 -0.0015 0.0277
12 C 0.0535 -0.0245 -0.0522
13 C -0.0336 -0.0312 0.0394
14 C -0.0119 -0.0039 0.0165
15 C -0.0115 0.0254 -0.0241
16 C 0.0285 0.0357 0.0109
17 C -0.0515 -0.0106 0.0130
18 C -0.0218 0.0082 0.0045
19 C 0.0230 0.0461 -0.0146
20 C 0.0060 0.0051 -0.0012
21 C -0.0101 0.0220 -0.0139
22 C 0.0117 -0.0124 0.0061
23 C -0.0093 -0.0159 0.0021
24 H -0.0267 0.0269 0.0094
25 H -0.1190 -0.0687 -0.0946
26 H 0.1410 -0.0239 -0.1423
27 H -0.1610 0.0851 0.2035
28 H -0.1879 0.0381 0.0073
29 H -0.1754 0.0354 -0.0184
30 H -0.0143 0.0894 0.0187
31 H -0.1872 0.0782 -0.0560
32 H 0.1106 -0.0544 -0.0981
33 H 0.0089 -0.0004 -0.0258
34 H -0.0292 -0.0307 0.0356
35 H -0.0284 -0.0280 0.0321
36 H 0.0503 -0.0645 0.0120
37 H -0.0205 0.0316 -0.0225
38 H 0.0954 0.0880 0.0093
39 H -0.0080 -0.0372 0.1769
40 H -0.0541 -0.0433 0.0657
41 H -0.0571 -0.0528 -0.1569
42 H -0.1954 0.1244 0.0024
43 H 0.2418 -0.1614 0.0183
44 H -0.1416 -0.0640 0.0380
45 H -0.0391 -0.0607 -0.0038
46 H 0.4758 -0.2596 0.0563
47 H 0.0880 -0.0146 0.0212
48 H 0.1833 -0.1229 -0.1633
49 H 0.0038 0.0274 -0.0055
Vibrational Mode 74
----------------------------------------------------
Harmonic frequency: 1167.54 cm**-1
Reduced mass: 1.8818 amu
Force constant: 1.5113 mdyne/A
IR intensity: 12.7482 km/mol
Normal mode:
X Y Z
1 O -0.0033 -0.0259 0.0019
2 O -0.0149 -0.0097 0.0085
3 O 0.0038 -0.0049 0.0024
4 C 0.0045 0.0815 0.0777
5 C 0.0365 0.0145 -0.0139
6 C 0.0197 0.0598 0.0172
7 C -0.0050 -0.0309 -0.0221
8 C -0.0517 -0.0336 -0.0020
9 C -0.1369 -0.0128 -0.0076
10 C -0.0553 0.0583 -0.0839
11 C 0.0237 -0.0469 -0.0357
12 C 0.0145 -0.0146 0.0078
13 C -0.0237 -0.0189 0.0181
14 C -0.0069 -0.0369 0.0317
15 C -0.0234 0.0278 -0.0178
16 C 0.0588 0.0056 0.0048
17 C 0.0829 -0.0132 0.0094
18 C 0.0003 0.0038 0.0022
19 C 0.0093 -0.0036 -0.0169
20 C 0.0154 0.0120 -0.0055
21 C -0.0066 0.0071 -0.0013
22 C 0.0036 -0.0001 0.0012
23 C -0.0056 0.0064 -0.0022
24 H 0.0665 -0.3154 -0.0160
25 H 0.1181 0.0414 0.0920
26 H 0.0735 0.0435 -0.1129
27 H 0.0691 -0.0369 0.0570
28 H -0.0015 0.0594 0.0603
29 H 0.2419 -0.0570 -0.1161
30 H 0.2386 -0.1717 0.0012
31 H -0.0075 -0.0148 -0.0047
32 H 0.1052 -0.0751 -0.0689
33 H -0.2239 0.1133 0.1953
34 H 0.0523 0.0356 -0.0320
35 H 0.0008 0.0079 0.0283
36 H 0.1801 -0.0216 0.0220
37 H 0.2538 0.1454 0.0083
38 H -0.1215 -0.0392 -0.0427
39 H -0.0286 0.0406 0.2623
40 H -0.1026 -0.0601 -0.1124
41 H -0.1214 -0.0086 -0.1089
42 H 0.1820 -0.1462 0.0297
43 H -0.1736 0.1156 -0.0264
44 H 0.0748 0.0503 -0.0249
45 H 0.0484 0.0635 0.0123
46 H 0.0656 -0.0217 -0.0115
47 H -0.0069 0.0010 0.0008
48 H -0.1978 0.1263 0.1695
49 H -0.0098 -0.0115 -0.0013
Vibrational Mode 75
----------------------------------------------------
Harmonic frequency: 1174.26 cm**-1
Reduced mass: 1.4625 amu
Force constant: 1.1882 mdyne/A
IR intensity: 17.5327 km/mol
Normal mode:
X Y Z
1 O -0.0030 0.0216 0.0115
2 O 0.0029 0.0049 -0.0025
3 O -0.0155 0.0191 -0.0080
4 C -0.0367 -0.0563 -0.0348
5 C 0.0566 -0.0346 0.0032
6 C -0.0124 -0.0382 -0.0165
7 C 0.0174 0.0179 0.0044
8 C 0.0283 0.0161 0.0098
9 C -0.0617 0.0279 -0.0537
10 C 0.0441 -0.0084 0.0203
11 C -0.0310 0.0288 -0.0146
12 C -0.0426 0.0231 0.0307
13 C 0.0553 0.0256 -0.0078
14 C -0.0248 0.0067 0.0275
15 C 0.0349 -0.0085 -0.0005
16 C 0.0262 -0.0111 0.0220
17 C -0.0321 -0.0006 -0.0029
18 C 0.0085 -0.0045 0.0067
19 C -0.0037 0.0143 -0.0127
20 C 0.0108 -0.0051 0.0022
21 C 0.0061 0.0033 0.0015
22 C 0.0050 -0.0135 0.0045
23 C 0.0096 -0.0239 0.0085
24 H 0.0055 -0.1043 -0.0054
25 H -0.1634 -0.3513 -0.1520
26 H -0.1151 -0.0038 0.1281
27 H -0.0519 0.0323 -0.0303
28 H -0.1451 0.0088 -0.0090
29 H 0.0697 -0.0108 0.0573
30 H -0.0474 -0.0049 -0.0151
31 H 0.0900 -0.0285 0.0294
32 H 0.1063 -0.0096 -0.0785
33 H -0.3700 0.1966 0.3217
34 H 0.1378 0.2397 -0.0994
35 H 0.1788 0.1495 -0.1977
36 H 0.0344 -0.0562 0.0222
37 H 0.1286 0.1220 0.0099
38 H -0.1461 -0.1375 0.0284
39 H -0.0154 0.0594 0.1026
40 H -0.0370 -0.0172 -0.0783
41 H -0.0517 0.0273 0.0324
42 H -0.0945 0.0723 -0.0115
43 H 0.0860 -0.0576 0.0218
44 H -0.0395 -0.0392 0.0034
45 H -0.1221 -0.2358 -0.0045
46 H -0.0228 0.0067 -0.0171
47 H 0.0578 -0.0158 0.0175
48 H 0.0769 -0.0502 -0.0742
49 H 0.0086 -0.0257 0.0077
Vibrational Mode 76
----------------------------------------------------
Harmonic frequency: 1178.95 cm**-1
Reduced mass: 2.4196 amu
Force constant: 1.9814 mdyne/A
IR intensity: 1.8826 km/mol
Normal mode:
X Y Z
1 O -0.0100 -0.0020 0.0002
2 O 0.0049 0.0087 -0.0042
3 O 0.0745 -0.0704 0.0329
4 C -0.0441 0.0247 0.0387
5 C -0.0149 0.0188 -0.0254
6 C 0.0333 0.0125 0.0028
7 C -0.0088 -0.0051 -0.0262
8 C 0.0001 -0.0009 -0.0044
9 C -0.0963 0.0873 0.0832
10 C 0.0679 0.0025 0.0275
11 C 0.0117 -0.0205 -0.0188
12 C 0.0340 -0.0204 0.0097
13 C -0.0272 0.0033 0.0012
14 C 0.0970 0.0674 -0.0888
15 C -0.0077 -0.0321 0.0770
16 C 0.0308 -0.0219 -0.0273
17 C -0.0493 -0.0039 -0.0028
18 C -0.0098 -0.0385 0.0006
19 C -0.0029 -0.0900 0.0151
20 C 0.0165 0.0595 -0.0262
21 C -0.0409 -0.0660 0.0090
22 C -0.0181 0.0497 -0.0152
23 C -0.0333 0.1136 -0.0359
24 H 0.1454 -0.1120 -0.0022
25 H -0.0399 0.0659 -0.0504
26 H -0.0957 0.0968 0.0241
27 H 0.1711 -0.0893 -0.1198
28 H -0.0204 0.0113 0.0038
29 H -0.0046 -0.0016 0.0065
30 H -0.1578 0.0060 -0.0346
31 H 0.2008 -0.1057 0.0558
32 H 0.0569 -0.0706 -0.0240
33 H -0.1050 0.0693 0.0494
34 H 0.0151 -0.0479 -0.0094
35 H -0.0106 0.0199 0.0649
36 H 0.2527 -0.1020 -0.0719
37 H -0.2591 -0.3651 0.0445
38 H -0.0715 -0.0363 -0.0595
39 H -0.0192 0.0696 0.0700
40 H -0.0517 -0.0067 -0.2096
41 H -0.0723 0.0187 -0.0284
42 H -0.1337 0.1104 -0.0199
43 H 0.1430 -0.0958 0.0315
44 H -0.2026 -0.1317 0.0888
45 H -0.0385 -0.0471 -0.0083
46 H 0.1245 0.0171 0.0382
47 H -0.2898 0.0619 -0.0751
48 H 0.1334 -0.0867 -0.1166
49 H -0.0336 0.0963 -0.0345
Vibrational Mode 77
----------------------------------------------------
Harmonic frequency: 1188.71 cm**-1
Reduced mass: 1.9406 amu
Force constant: 1.6156 mdyne/A
IR intensity: 24.6393 km/mol
Normal mode:
X Y Z
1 O -0.0208 -0.0115 0.0087
2 O -0.0034 0.0159 0.0007
3 O -0.0320 0.0162 -0.0113
4 C -0.0249 0.0728 0.1140
5 C -0.0578 0.0375 -0.0379
6 C 0.0333 0.0126 0.0139
7 C -0.0222 -0.0046 -0.0409
8 C -0.0168 -0.0238 -0.0150
9 C 0.0825 -0.0162 0.0710
10 C 0.1046 0.0634 0.0011
11 C 0.0114 -0.0443 -0.0696
12 C 0.0225 -0.0217 0.0143
13 C -0.0293 -0.0089 -0.0217
14 C -0.0003 -0.0652 0.0022
15 C -0.0093 0.0286 0.0262
16 C -0.0199 -0.0028 -0.0291
17 C -0.0489 -0.0277 -0.0011
18 C 0.0099 0.0301 -0.0170
19 C -0.0019 0.0145 0.0178
20 C -0.0074 -0.0293 0.0114
21 C 0.0307 0.0175 0.0025
22 C 0.0010 -0.0040 -0.0003
23 C 0.0083 -0.0251 0.0075
24 H -0.1786 -0.2155 -0.0501
25 H -0.0032 -0.1068 -0.0248
26 H -0.0026 0.0921 -0.0858
27 H 0.1220 -0.0605 -0.0746
28 H -0.1446 0.0696 0.0352
29 H 0.0380 -0.0140 -0.0623
30 H 0.0484 -0.1522 -0.0484
31 H 0.1674 -0.0897 0.0516
32 H -0.0302 -0.0439 0.0374
33 H -0.0270 0.0242 -0.0392
34 H -0.0080 -0.0928 -0.0133
35 H 0.0726 0.0945 -0.0055
36 H -0.2904 0.2488 0.0066
37 H 0.2701 0.0711 0.0471
38 H -0.1426 -0.0402 -0.0721
39 H 0.0089 -0.0259 -0.0938
40 H 0.0364 0.0121 0.0387
41 H 0.0448 -0.0144 -0.0068
42 H -0.1871 0.1676 -0.0321
43 H 0.2436 -0.1655 0.0603
44 H 0.1503 0.1074 -0.0614
45 H -0.0893 -0.1439 -0.0065
46 H -0.2430 0.1079 -0.0167
47 H 0.0740 -0.0059 0.0198
48 H 0.1907 -0.1276 -0.1742
49 H -0.0062 -0.0648 0.0171
Vibrational Mode 78
----------------------------------------------------
Harmonic frequency: 1196.78 cm**-1
Reduced mass: 1.4679 amu
Force constant: 1.2387 mdyne/A
IR intensity: 10.1378 km/mol
Normal mode:
X Y Z
1 O 0.0047 0.0041 -0.0081
2 O 0.0068 -0.0028 -0.0034
3 O 0.0018 0.0146 -0.0027
4 C -0.0152 -0.0319 0.0263
5 C -0.0021 0.0489 0.0146
6 C 0.0031 0.0223 -0.0050
7 C 0.0075 0.0090 -0.0200
8 C -0.0012 0.0124 -0.0153
9 C 0.0178 0.0891 -0.0518
10 C -0.0015 -0.0488 0.0378
11 C -0.0339 0.0062 -0.0552
12 C 0.0407 -0.0306 -0.0325
13 C -0.0247 -0.0036 0.0280
14 C -0.0265 -0.0044 0.0345
15 C 0.0360 -0.0034 0.0172
16 C -0.0019 -0.0301 0.0125
17 C -0.0113 0.0175 -0.0066
18 C -0.0091 -0.0365 0.0182
19 C -0.0042 0.0438 -0.0135
20 C -0.0117 -0.0050 0.0019
21 C -0.0116 0.0126 -0.0102
22 C 0.0042 -0.0177 0.0055
23 C 0.0032 -0.0358 0.0098
24 H -0.0803 0.0107 0.0010
25 H -0.0012 0.2452 0.0065
26 H -0.0862 0.0383 0.0567
27 H 0.1468 -0.0684 -0.1389
28 H 0.1212 -0.0560 -0.0462
29 H -0.0463 0.0064 0.0290
30 H -0.0899 -0.0608 -0.0527
31 H 0.2395 -0.1108 0.0649
32 H 0.0463 -0.0196 -0.0329
33 H 0.1041 -0.0655 -0.0734
34 H -0.0119 -0.0408 0.0267
35 H -0.1672 -0.1501 0.1499
36 H -0.0407 -0.0302 0.0305
37 H 0.3159 0.1904 0.0419
38 H -0.3446 -0.2539 -0.0105
39 H -0.0042 0.0558 -0.0385
40 H 0.0142 0.0159 -0.0699
41 H 0.0064 0.0550 0.1341
42 H 0.0211 -0.0169 -0.0022
43 H -0.0609 0.0428 -0.0088
44 H -0.2604 -0.1840 0.0977
45 H 0.0355 0.0813 -0.0057
46 H 0.2900 -0.1666 0.0657
47 H 0.1294 -0.0216 0.0357
48 H -0.0165 0.0142 0.0210
49 H 0.0353 0.0706 -0.0107
Vibrational Mode 79
----------------------------------------------------
Harmonic frequency: 1198.38 cm**-1
Reduced mass: 1.5693 amu
Force constant: 1.3278 mdyne/A
IR intensity: 9.0700 km/mol
Normal mode:
X Y Z
1 O -0.0088 -0.0232 -0.0141
2 O 0.0038 0.0089 0.0003
3 O -0.0146 0.0134 -0.0061
4 C -0.1002 0.0679 -0.0518
5 C 0.0178 -0.0003 0.0378
6 C 0.0037 0.0437 -0.0342
7 C 0.0191 -0.0339 0.0152
8 C 0.0209 -0.0157 0.0110
9 C 0.0030 0.0104 -0.0438
10 C 0.0532 0.0008 0.0561
11 C 0.0354 -0.0194 0.0396
12 C -0.0135 -0.0053 -0.0507
13 C -0.0148 -0.0176 0.0353
14 C -0.0266 0.0012 0.0182
15 C -0.0263 -0.0143 -0.0552
16 C -0.0074 -0.0014 0.0193
17 C -0.0416 0.0014 -0.0092
18 C 0.0019 -0.0031 0.0047
19 C 0.0053 0.0139 -0.0160
20 C 0.0027 -0.0090 0.0040
21 C 0.0101 0.0109 -0.0003
22 C -0.0014 -0.0073 0.0025
23 C 0.0066 -0.0217 0.0074
24 H 0.1235 -0.2396 0.0368
25 H 0.2510 0.0644 0.1638
26 H -0.2053 0.1084 0.1756
27 H 0.1329 -0.0894 -0.0720
28 H 0.1784 -0.0099 0.0281
29 H -0.1049 0.0223 -0.0139
30 H 0.2803 -0.0844 0.0655
31 H -0.0553 -0.0024 -0.0697
32 H -0.0462 0.1057 0.0075
33 H -0.0856 0.0116 0.1211
34 H -0.2902 -0.1989 0.2277
35 H 0.1878 0.1864 -0.1623
36 H 0.1771 -0.1217 0.0090
37 H -0.0824 0.0582 -0.0542
38 H 0.1554 0.0834 0.0333
39 H 0.0098 0.0014 -0.0506
40 H 0.0128 0.0147 0.0097
41 H 0.0159 0.0099 0.0453
42 H -0.0604 0.0747 -0.0284
43 H 0.0920 -0.0616 0.0284
44 H -0.0606 -0.0415 0.0229
45 H 0.0989 0.2196 -0.0022
46 H 0.0259 -0.0269 -0.0035
47 H 0.0551 -0.0104 0.0120
48 H 0.1143 -0.0732 -0.0931
49 H 0.0117 -0.0027 0.0019
Vibrational Mode 80
----------------------------------------------------
Harmonic frequency: 1216.86 cm**-1
Reduced mass: 1.9766 amu
Force constant: 1.7245 mdyne/A
IR intensity: 17.2815 km/mol
Normal mode:
X Y Z
1 O 0.0159 0.0426 -0.0073
2 O 0.0149 -0.0034 -0.0052
3 O -0.0041 -0.0123 0.0022
4 C -0.0180 0.0252 0.0850
5 C 0.0320 0.0452 -0.0051
6 C 0.0199 -0.0264 -0.0290
7 C -0.0293 0.0241 -0.0314
8 C -0.0278 0.0409 -0.0243
9 C -0.0336 -0.1062 -0.0379
10 C 0.0166 -0.1649 0.1021
11 C 0.0358 -0.0143 -0.0254
12 C -0.0093 -0.0255 -0.0041
13 C 0.0132 0.0271 0.0187
14 C -0.0025 0.0235 0.0040
15 C -0.0354 -0.0074 0.0131
16 C 0.0128 0.0291 0.0156
17 C -0.0402 0.0457 -0.0262
18 C 0.0033 0.0300 -0.0063
19 C 0.0096 -0.0189 0.0020
20 C 0.0072 0.0015 0.0004
21 C 0.0059 -0.0030 0.0045
22 C 0.0067 0.0063 -0.0006
23 C -0.0049 0.0247 -0.0071
24 H -0.0027 -0.0560 -0.0102
25 H -0.1731 0.0344 -0.1692
26 H 0.1017 -0.0240 -0.1355
27 H 0.0598 -0.0213 -0.0748
28 H 0.5263 -0.1791 -0.1102
29 H -0.4293 0.0890 0.0868
30 H 0.1223 -0.1497 -0.0016
31 H -0.0787 0.0617 0.0199
32 H 0.0761 -0.0170 -0.0560
33 H -0.0600 -0.0121 0.1235
34 H 0.0787 0.0957 -0.0364
35 H -0.0406 -0.0340 0.0189
36 H 0.0343 0.2297 -0.0026
37 H 0.0570 -0.0123 0.0193
38 H 0.0184 0.0381 -0.0215
39 H -0.0021 -0.0370 0.1061
40 H -0.0266 -0.0286 0.0874
41 H -0.0209 -0.0357 -0.0887
42 H 0.0336 -0.0134 -0.0225
43 H -0.1258 0.0871 -0.0219
44 H 0.1485 0.1082 -0.0672
45 H -0.0298 -0.0545 -0.0113
46 H -0.1273 0.0630 -0.0544
47 H -0.0717 0.0097 -0.0173
48 H -0.0085 0.0133 0.0177
49 H -0.0322 -0.0668 0.0107
Vibrational Mode 81
----------------------------------------------------
Harmonic frequency: 1221.93 cm**-1
Reduced mass: 2.1326 amu
Force constant: 1.8761 mdyne/A
IR intensity: 5.2968 km/mol
Normal mode:
X Y Z
1 O 0.0055 0.0226 0.0082
2 O 0.0003 0.0016 0.0009
3 O -0.0003 0.0124 -0.0029
4 C 0.0122 0.0513 0.0195
5 C -0.0193 -0.0577 -0.0355
6 C 0.0370 -0.0924 0.0196
7 C -0.0593 0.0429 0.0047
8 C -0.0213 0.0063 0.0069
9 C 0.0114 0.1561 0.0987
10 C 0.0036 -0.0288 -0.0007
11 C 0.0430 -0.0177 0.0158
12 C -0.0202 0.0147 0.0819
13 C 0.0191 0.0501 -0.0680
14 C -0.0119 -0.0944 0.0022
15 C -0.0327 0.0280 -0.0655
16 C -0.0057 -0.0388 -0.0441
17 C -0.0080 0.0009 -0.0059
18 C -0.0068 -0.0430 0.0063
19 C 0.0075 0.0321 -0.0124
20 C -0.0104 -0.0068 0.0002
21 C -0.0063 0.0298 -0.0123
22 C -0.0042 -0.0082 0.0023
23 C 0.0004 -0.0337 0.0087
24 H 0.1284 -0.1782 -0.0119
25 H -0.1600 -0.0414 -0.1339
26 H 0.1656 -0.0640 -0.1679
27 H -0.0190 0.0224 -0.0142
28 H 0.2193 -0.0413 -0.0020
29 H -0.1684 0.0384 0.0081
30 H 0.2415 -0.0893 0.0410
31 H -0.2580 0.1301 -0.0611
32 H -0.1456 -0.0014 0.1540
33 H 0.0585 -0.0035 -0.0951
34 H 0.1140 0.0091 -0.1098
35 H -0.0034 0.0270 0.0518
36 H 0.1661 -0.3566 0.0047
37 H 0.0669 0.1244 -0.0510
38 H 0.1978 0.1580 0.0015
39 H -0.0134 0.0488 -0.0611
40 H 0.0110 0.0159 -0.1391
41 H 0.0009 0.0445 0.0767
42 H -0.0054 0.0195 -0.0136
43 H 0.0048 -0.0065 -0.0034
44 H -0.1229 -0.0948 0.0758
45 H -0.0765 -0.1509 -0.0036
46 H 0.2273 -0.1153 0.0934
47 H 0.0941 -0.0127 0.0216
48 H 0.0170 -0.0107 -0.0153
49 H 0.0286 0.0599 -0.0117
Vibrational Mode 82
----------------------------------------------------
Harmonic frequency: 1240.32 cm**-1
Reduced mass: 2.3780 amu
Force constant: 2.1554 mdyne/A
IR intensity: 19.6957 km/mol
Normal mode:
X Y Z
1 O 0.0041 0.0061 -0.0042
2 O 0.0042 -0.0078 -0.0051
3 O -0.0345 0.0934 -0.0314
4 C 0.0115 -0.0342 -0.0079
5 C -0.0977 0.0419 -0.0265
6 C -0.0035 0.0562 -0.0035
7 C 0.0333 -0.0231 -0.0194
8 C 0.0084 0.0212 -0.0019
9 C 0.0078 0.0128 0.0846
10 C -0.0223 -0.0448 0.0091
11 C -0.0010 -0.0038 0.0242
12 C 0.0749 -0.0300 -0.0259
13 C -0.0268 -0.0241 0.0486
14 C 0.0822 -0.0191 -0.0126
15 C -0.0032 0.0167 0.0030
16 C -0.0036 -0.0041 -0.0237
17 C 0.0063 0.0181 0.0025
18 C 0.0060 0.0408 -0.0280
19 C -0.0740 -0.0362 -0.0156
20 C 0.0292 0.0038 -0.0012
21 C 0.0800 -0.0493 0.0323
22 C -0.1233 0.0185 -0.0310
23 C 0.0706 -0.1280 0.0474
24 H -0.0117 -0.0635 -0.0144
25 H -0.0652 0.0237 -0.0480
26 H -0.1159 0.0533 0.0952
27 H -0.0188 0.0075 0.0369
28 H 0.0081 -0.0415 -0.0422
29 H -0.0117 0.0113 0.0286
30 H 0.0127 0.0360 0.0214
31 H -0.1540 0.0632 -0.0374
32 H 0.2057 -0.1600 -0.1539
33 H -0.2381 0.1486 0.1550
34 H 0.1264 0.1340 -0.0709
35 H -0.0750 -0.0748 0.0613
36 H 0.1565 -0.0231 -0.0139
37 H -0.1581 -0.1380 -0.0126
38 H 0.0938 0.0871 -0.0205
39 H -0.0008 0.0152 -0.0383
40 H 0.0109 0.0087 -0.0285
41 H -0.0008 -0.0129 -0.0354
42 H 0.0140 -0.0422 0.0218
43 H -0.0627 0.0482 -0.0289
44 H -0.2334 -0.0984 0.0550
45 H 0.0174 0.0250 0.0007
46 H -0.2483 0.1660 -0.0363
47 H 0.3755 -0.0035 0.0842
48 H -0.0620 0.0413 0.0569
49 H 0.1978 0.3177 -0.0374
Vibrational Mode 83
----------------------------------------------------
Harmonic frequency: 1242.42 cm**-1
Reduced mass: 2.0674 amu
Force constant: 1.8803 mdyne/A
IR intensity: 11.1332 km/mol
Normal mode:
X Y Z
1 O -0.0030 -0.0018 0.0057
2 O -0.0044 0.0073 0.0048
3 O 0.0356 0.0702 -0.0098
4 C 0.0163 0.0494 0.0262
5 C 0.0785 -0.0248 0.0235
6 C 0.0168 -0.0627 0.0116
7 C -0.0483 0.0237 0.0158
8 C -0.0210 -0.0205 -0.0009
9 C -0.0467 -0.0583 -0.0530
10 C 0.0208 0.0368 -0.0148
11 C -0.0049 -0.0179 -0.0266
12 C -0.0663 0.0228 0.0226
13 C 0.0204 0.0264 -0.0494
14 C 0.0457 0.0821 0.0115
15 C 0.0023 -0.0182 0.0393
16 C 0.0108 0.0182 0.0175
17 C -0.0046 -0.0175 -0.0025
18 C -0.0046 -0.0086 0.0094
19 C -0.0836 -0.0205 -0.0386
20 C -0.0017 0.0348 -0.0119
21 C -0.0359 -0.0374 0.0045
22 C -0.0855 -0.0010 -0.0179
23 C 0.0549 -0.1040 0.0385
24 H 0.1000 0.1060 0.0264
25 H 0.0392 -0.0057 0.0269
26 H 0.1668 -0.0540 -0.1564
27 H 0.0123 -0.0036 -0.0141
28 H 0.0245 0.0349 0.0391
29 H -0.0223 -0.0049 -0.0324
30 H -0.0417 -0.0224 -0.0256
31 H 0.1455 -0.0809 0.0359
32 H -0.2083 0.1507 0.1573
33 H 0.2651 -0.1659 -0.1733
34 H -0.1362 -0.1615 0.0788
35 H 0.0772 0.0846 -0.0479
36 H 0.3399 0.0763 -0.0013
37 H 0.0017 -0.0940 0.0360
38 H -0.2054 -0.1466 -0.0057
39 H 0.0015 -0.0330 0.0751
40 H -0.0310 -0.0215 0.0405
41 H -0.0196 -0.0127 -0.0395
42 H -0.0156 0.0417 -0.0207
43 H 0.0538 -0.0430 0.0239
44 H 0.0966 0.0525 -0.0290
45 H -0.0323 -0.0569 -0.0011
46 H 0.0239 0.0075 -0.0303
47 H 0.2928 -0.0182 0.0717
48 H 0.0572 -0.0381 -0.0529
49 H 0.1940 0.3635 -0.0496
Vibrational Mode 84
----------------------------------------------------
Harmonic frequency: 1267.06 cm**-1
Reduced mass: 2.0718 amu
Force constant: 1.9597 mdyne/A
IR intensity: 39.2191 km/mol
Normal mode:
X Y Z
1 O -0.0036 0.0087 0.0041
2 O 0.0004 -0.0005 -0.0059
3 O 0.0970 0.0068 0.0194
4 C -0.0616 -0.0471 0.0334
5 C 0.0023 0.0331 -0.0180
6 C -0.0518 0.0805 -0.0040
7 C 0.0751 -0.0364 -0.0439
8 C -0.0112 0.0224 -0.0014
9 C 0.0552 0.0137 0.0169
10 C 0.0400 -0.0299 -0.0030
11 C 0.0026 0.0188 0.0053
12 C 0.0034 -0.0003 0.0181
13 C -0.0041 -0.0369 0.0031
14 C 0.0185 -0.0059 -0.0004
15 C -0.0138 -0.0155 -0.0021
16 C -0.0137 -0.0046 -0.0025
17 C 0.0049 0.0023 0.0049
18 C 0.0008 -0.0723 0.0348
19 C -0.0357 0.0304 -0.0227
20 C -0.0570 0.0159 -0.0048
21 C -0.1694 0.0347 -0.0462
22 C 0.0064 -0.0162 0.0060
23 C -0.0028 -0.0386 0.0090
24 H -0.0807 -0.0434 -0.0233
25 H 0.0208 -0.1208 0.0371
26 H -0.1853 0.0680 0.1615
27 H -0.0664 0.0319 0.0479
28 H -0.0052 -0.0265 -0.0288
29 H 0.1276 -0.0244 0.0376
30 H 0.1452 -0.0836 0.0292
31 H -0.0941 0.0720 0.0166
32 H 0.0289 -0.0386 -0.0107
33 H 0.0158 0.0000 -0.0266
34 H 0.1501 0.1549 -0.1218
35 H -0.0729 -0.1018 0.0284
36 H 0.1654 0.0984 -0.0080
37 H -0.0520 -0.0237 -0.0060
38 H 0.1403 0.0893 0.0053
39 H 0.0079 0.0108 -0.0809
40 H 0.0321 0.0262 -0.0073
41 H 0.0313 -0.0094 0.0082
42 H -0.0938 0.0493 0.0151
43 H -0.0520 0.0305 -0.0157
44 H 0.5796 0.2650 -0.1671
45 H -0.0487 -0.1025 0.0000
46 H 0.2130 -0.1361 0.0579
47 H 0.0598 -0.0202 0.0165
48 H -0.0077 0.0057 0.0022
49 H 0.0773 0.2132 -0.0370
Vibrational Mode 85
----------------------------------------------------
Harmonic frequency: 1271.31 cm**-1
Reduced mass: 1.7411 amu
Force constant: 1.6580 mdyne/A
IR intensity: 22.2372 km/mol
Normal mode:
X Y Z
1 O -0.0018 -0.0444 -0.0271
2 O 0.0031 0.0084 0.0177
3 O 0.0131 0.0041 0.0017
4 C -0.0152 0.0401 0.0151
5 C 0.0062 -0.0070 -0.0146
6 C -0.0890 -0.0211 -0.1086
7 C -0.0012 0.0130 0.0513
8 C 0.0750 -0.0422 -0.0315
9 C -0.0091 0.0206 0.0146
10 C -0.0241 0.0611 0.1135
11 C 0.0091 -0.0154 -0.0078
12 C -0.0162 -0.0080 0.0301
13 C 0.0513 0.0301 0.0051
14 C 0.0207 -0.0191 -0.0036
15 C -0.0077 0.0068 0.0037
16 C 0.0045 -0.0055 -0.0098
17 C -0.0513 0.0103 -0.0249
18 C -0.0003 -0.0124 0.0049
19 C -0.0073 0.0016 0.0007
20 C -0.0055 0.0044 -0.0018
21 C -0.0207 0.0031 -0.0056
22 C -0.0061 0.0007 -0.0016
23 C 0.0017 -0.0105 0.0028
24 H -0.0945 -0.0435 -0.0235
25 H 0.1343 -0.1726 0.0637
26 H 0.2540 -0.1834 -0.1313
27 H 0.0104 -0.0113 -0.0431
28 H -0.2455 0.0628 0.0073
29 H -0.1924 0.0269 -0.0414
30 H -0.0123 -0.0095 -0.0084
31 H 0.0177 -0.0166 -0.0039
32 H 0.1359 -0.0676 -0.0910
33 H -0.0381 0.0107 0.0275
34 H 0.1446 0.2001 -0.0941
35 H -0.1866 -0.2110 0.0593
36 H -0.0487 0.0590 -0.0022
37 H 0.0136 -0.0270 0.0053
38 H 0.0086 0.0142 0.0027
39 H -0.0116 0.0059 0.0463
40 H -0.0032 -0.0053 -0.0196
41 H -0.0051 0.0093 0.0068
42 H 0.3022 -0.1402 -0.0629
43 H 0.1472 -0.0760 0.0892
44 H 0.0633 0.0255 -0.0182
45 H 0.2342 0.4762 0.0068
46 H 0.0356 -0.0165 0.0124
47 H 0.0248 -0.0005 0.0062
48 H 0.0818 -0.0506 -0.0453
49 H 0.0185 0.0445 -0.0073
Vibrational Mode 86
----------------------------------------------------
Harmonic frequency: 1278.75 cm**-1
Reduced mass: 1.3551 amu
Force constant: 1.3055 mdyne/A
IR intensity: 9.9328 km/mol
Normal mode:
X Y Z
1 O 0.0001 0.0280 0.0191
2 O -0.0011 -0.0138 -0.0218
3 O -0.0141 -0.0005 -0.0028
4 C -0.0320 0.0222 0.0042
5 C 0.0125 -0.0008 0.0009
6 C -0.0638 0.0538 -0.0363
7 C -0.0060 -0.0053 0.0446
8 C 0.0693 -0.0023 0.0087
9 C -0.0088 -0.0010 0.0016
10 C 0.0243 -0.0409 -0.0644
11 C 0.0094 -0.0012 -0.0037
12 C -0.0022 -0.0042 0.0093
13 C 0.0188 0.0009 -0.0065
14 C -0.0101 0.0052 -0.0013
15 C -0.0127 -0.0096 -0.0010
16 C 0.0012 0.0012 -0.0029
17 C 0.0531 -0.0046 0.0255
18 C -0.0016 0.0082 -0.0045
19 C 0.0069 -0.0056 -0.0006
20 C 0.0069 -0.0010 0.0000
21 C 0.0247 -0.0028 0.0061
22 C -0.0024 0.0019 -0.0009
23 C 0.0013 0.0047 -0.0007
24 H 0.0243 0.0101 0.0037
25 H 0.3357 -0.1300 0.2578
26 H 0.1213 -0.0994 -0.0454
27 H 0.1654 -0.0973 -0.0953
28 H -0.2681 0.0574 0.0182
29 H -0.4388 0.0940 0.0592
30 H 0.0115 -0.0382 -0.0000
31 H 0.0419 -0.0191 0.0013
32 H -0.0139 -0.0046 0.0180
33 H 0.0494 -0.0330 -0.0281
34 H 0.0330 0.0345 -0.0241
35 H -0.1475 -0.1651 0.0751
36 H 0.0699 -0.0263 -0.0016
37 H 0.0402 0.0183 0.0043
38 H 0.0306 0.0153 0.0115
39 H -0.0033 -0.0060 0.0199
40 H -0.0058 -0.0068 0.0070
41 H -0.0032 0.0032 -0.0010
42 H -0.3619 0.1702 0.0731
43 H -0.1260 0.0733 -0.0918
44 H -0.0788 -0.0350 0.0263
45 H -0.1538 -0.3082 -0.0048
46 H -0.0149 0.0121 -0.0051
47 H -0.0067 0.0022 -0.0019
48 H -0.1078 0.0663 0.0698
49 H -0.0090 -0.0277 0.0047
Vibrational Mode 87
----------------------------------------------------
Harmonic frequency: 1283.39 cm**-1
Reduced mass: 1.7280 amu
Force constant: 1.6770 mdyne/A
IR intensity: 18.6016 km/mol
Normal mode:
X Y Z
1 O 0.0063 0.0088 0.0021
2 O 0.0020 -0.0166 -0.0093
3 O 0.0505 0.0029 0.0096
4 C 0.0471 0.0572 -0.0709
5 C -0.0357 -0.0238 0.0150
6 C 0.0774 -0.0279 0.0132
7 C -0.0653 0.0187 0.0459
8 C 0.0495 -0.0140 0.0153
9 C 0.0134 0.0312 -0.0129
10 C -0.0576 -0.0202 -0.0282
11 C -0.0109 -0.0351 0.0212
12 C 0.0059 0.0003 -0.0299
13 C -0.0209 -0.0029 0.0357
14 C 0.0649 -0.0205 0.0044
15 C 0.0477 0.0471 -0.0078
16 C -0.0007 -0.0104 0.0025
17 C 0.0235 0.0146 0.0093
18 C 0.0077 -0.0327 0.0180
19 C -0.0289 0.0198 0.0102
20 C -0.0196 0.0055 -0.0009
21 C -0.0871 0.0018 -0.0198
22 C 0.0064 -0.0039 0.0019
23 C -0.0051 -0.0176 0.0024
24 H -0.1584 -0.1468 -0.0105
25 H -0.0163 0.1123 -0.0443
26 H 0.0808 -0.0032 -0.0792
27 H 0.1179 -0.0670 -0.0708
28 H -0.0217 0.0103 0.0186
29 H -0.3568 0.0860 -0.0173
30 H -0.0507 0.0714 0.0031
31 H -0.0269 -0.0582 -0.1042
32 H 0.1557 -0.0515 -0.1422
33 H -0.2036 0.1069 0.1639
34 H -0.1052 -0.0802 0.0996
35 H 0.1827 0.1971 -0.1206
36 H -0.4477 0.0651 0.0115
37 H -0.1838 -0.1170 -0.0273
38 H -0.2060 -0.1273 -0.0186
39 H -0.0017 0.0080 -0.0020
40 H 0.0118 0.0126 -0.0341
41 H 0.0109 0.0117 0.0386
42 H -0.0733 -0.0057 0.0411
43 H 0.0024 0.0100 -0.0621
44 H 0.2296 0.0895 -0.0774
45 H -0.0115 -0.0299 -0.0004
46 H 0.0456 -0.0342 0.0163
47 H 0.0296 -0.0048 0.0081
48 H -0.1147 0.0702 0.0958
49 H 0.0335 0.1050 -0.0181
Vibrational Mode 88
----------------------------------------------------
Harmonic frequency: 1294.96 cm**-1
Reduced mass: 1.5744 amu
Force constant: 1.5556 mdyne/A
IR intensity: 2.8646 km/mol
Normal mode:
X Y Z
1 O -0.0037 0.0049 0.0019
2 O -0.0009 0.0135 0.0039
3 O -0.0038 0.0013 -0.0017
4 C 0.0080 0.0789 -0.0001
5 C 0.0293 -0.0382 0.0087
6 C -0.0634 0.0733 -0.0149
7 C 0.0396 -0.0523 -0.0101
8 C -0.0623 0.0007 0.0028
9 C -0.0394 0.0177 -0.0255
10 C 0.0536 -0.0250 0.0118
11 C -0.0169 -0.0403 0.0225
12 C -0.0086 0.0175 0.0156
13 C 0.0125 -0.0238 -0.0187
14 C 0.0537 0.0038 0.0087
15 C 0.0687 0.0539 -0.0372
16 C 0.0106 -0.0074 0.0079
17 C -0.0102 -0.0108 -0.0027
18 C -0.0024 0.0019 0.0001
19 C -0.0120 -0.0034 0.0205
20 C 0.0092 0.0095 -0.0037
21 C 0.0170 -0.0247 0.0096
22 C -0.0048 0.0052 -0.0028
23 C 0.0010 0.0031 -0.0012
24 H -0.0407 0.0774 -0.0012
25 H 0.0623 -0.2616 0.0609
26 H -0.0201 0.0304 0.0191
27 H -0.1614 0.0688 0.1909
28 H 0.2988 -0.0416 0.0078
29 H 0.0776 -0.0168 -0.0309
30 H 0.2149 -0.0401 0.0422
31 H -0.0910 -0.0329 -0.1133
32 H -0.0930 0.0223 0.0754
33 H 0.1295 -0.0615 -0.0957
34 H 0.0820 0.0819 -0.0789
35 H -0.1025 -0.1336 0.0421
36 H -0.5149 -0.1417 0.0206
37 H -0.2636 -0.1044 -0.0627
38 H -0.2668 -0.1886 -0.0047
39 H -0.0082 0.0295 0.0393
40 H -0.0076 0.0009 -0.0414
41 H -0.0230 0.0134 0.0174
42 H 0.0037 0.0326 -0.0219
43 H -0.0767 0.0320 0.0259
44 H -0.1145 -0.0625 0.0350
45 H -0.0322 -0.0645 -0.0006
46 H -0.0053 0.0167 -0.0084
47 H 0.0058 0.0055 0.0003
48 H 0.0879 -0.0525 -0.0782
49 H 0.0006 0.0043 -0.0001
Vibrational Mode 89
----------------------------------------------------
Harmonic frequency: 1301.17 cm**-1
Reduced mass: 1.4125 amu
Force constant: 1.4090 mdyne/A
IR intensity: 0.6671 km/mol
Normal mode:
X Y Z
1 O -0.0042 0.0008 0.0018
2 O -0.0007 0.0057 0.0035
3 O 0.0017 0.0042 -0.0008
4 C 0.0097 -0.0454 0.0372
5 C 0.0105 -0.0733 -0.0018
6 C 0.0065 0.0497 -0.0156
7 C -0.0576 0.0182 0.0382
8 C -0.0578 0.0202 0.0000
9 C -0.0263 0.0521 -0.0224
10 C 0.0373 -0.0046 -0.0008
11 C 0.0140 0.0203 -0.0058
12 C -0.0004 0.0189 -0.0421
13 C 0.0058 -0.0165 0.0183
14 C 0.0365 -0.0546 -0.0020
15 C -0.0357 -0.0067 0.0021
16 C 0.0093 -0.0117 0.0010
17 C -0.0123 -0.0013 -0.0042
18 C -0.0046 -0.0168 0.0092
19 C 0.0045 -0.0097 0.0091
20 C -0.0019 0.0070 -0.0030
21 C 0.0015 0.0072 -0.0024
22 C -0.0176 0.0085 -0.0060
23 C 0.0036 -0.0096 0.0029
24 H -0.0537 0.5889 0.0063
25 H 0.1203 -0.1800 0.0618
26 H 0.1461 -0.0666 -0.1205
27 H 0.3171 -0.1716 -0.2156
28 H 0.1025 -0.0434 -0.0249
29 H 0.2546 -0.0495 -0.0074
30 H 0.0107 -0.0357 0.0004
31 H -0.1046 0.0948 0.0390
32 H 0.1264 -0.0187 -0.1335
33 H -0.0919 0.0558 0.0799
34 H -0.1335 -0.0936 0.1104
35 H 0.0359 0.0137 -0.0596
36 H -0.1275 0.2164 -0.0033
37 H 0.0588 0.0104 0.0103
38 H 0.1909 0.1446 0.0037
39 H -0.0081 0.0170 0.0405
40 H -0.0126 -0.0088 -0.0346
41 H -0.0189 0.0300 0.0468
42 H 0.0418 -0.0166 -0.0123
43 H -0.0048 0.0005 0.0247
44 H -0.0092 -0.0217 -0.0028
45 H -0.0296 -0.0517 -0.0032
46 H 0.0619 -0.0267 0.0134
47 H 0.0255 0.0069 0.0041
48 H 0.0343 -0.0205 -0.0317
49 H 0.0145 0.0291 -0.0045
Vibrational Mode 90
----------------------------------------------------
Harmonic frequency: 1302.70 cm**-1
Reduced mass: 1.7898 amu
Force constant: 1.7896 mdyne/A
IR intensity: 0.7782 km/mol
Normal mode:
X Y Z
1 O -0.0014 -0.0016 -0.0035
2 O 0.0011 0.0034 0.0040
3 O 0.0125 -0.0063 0.0047
4 C 0.0565 0.0436 -0.0033
5 C -0.0972 -0.0561 -0.0210
6 C 0.0090 0.0743 -0.0165
7 C -0.0428 -0.0149 0.0374
8 C -0.0323 0.0045 -0.0013
9 C 0.0880 -0.0470 0.0564
10 C 0.0056 -0.0185 0.0115
11 C 0.0072 -0.0214 -0.0053
12 C 0.0188 0.0178 -0.0033
13 C -0.0122 -0.0379 0.0143
14 C -0.0686 0.1149 0.0079
15 C 0.0182 -0.0114 -0.0111
16 C -0.0280 0.0172 -0.0178
17 C -0.0129 0.0058 -0.0035
18 C 0.0137 0.0114 -0.0093
19 C -0.0107 0.0265 -0.0227
20 C -0.0023 -0.0170 0.0072
21 C -0.0366 -0.0031 -0.0062
22 C 0.0351 -0.0181 0.0125
23 C -0.0082 0.0092 -0.0034
24 H 0.2097 0.2096 0.0274
25 H 0.0320 -0.2818 -0.0116
26 H 0.1223 -0.0197 -0.1092
27 H 0.1483 -0.0932 -0.0402
28 H 0.1316 -0.0210 -0.0032
29 H 0.0332 -0.0052 -0.0132
30 H -0.0923 0.0454 -0.0218
31 H 0.0422 -0.0400 -0.0116
32 H 0.0905 -0.0906 -0.0834
33 H -0.1128 0.0900 0.0584
34 H 0.0425 0.0516 -0.0347
35 H 0.0446 0.0205 -0.0597
36 H 0.3207 -0.5503 0.0135
37 H 0.0934 0.1038 -0.0020
38 H -0.2755 -0.2153 0.0148
39 H 0.0107 -0.0667 -0.0684
40 H 0.0356 0.0152 0.0875
41 H 0.0698 -0.0393 -0.0423
42 H 0.0879 -0.0461 -0.0128
43 H -0.0042 0.0032 0.0113
44 H 0.0773 0.0466 -0.0239
45 H 0.0127 0.0233 0.0003
46 H -0.0934 0.0329 -0.0061
47 H -0.0373 -0.0160 -0.0048
48 H 0.0229 -0.0129 -0.0171
49 H -0.0161 -0.0242 0.0026
Vibrational Mode 91
----------------------------------------------------
Harmonic frequency: 1310.24 cm**-1
Reduced mass: 1.6465 amu
Force constant: 1.6653 mdyne/A
IR intensity: 0.3999 km/mol
Normal mode:
X Y Z
1 O 0.0012 0.0012 -0.0031
2 O 0.0012 -0.0014 -0.0021
3 O -0.0065 0.0011 -0.0015
4 C 0.0500 0.1336 -0.0721
5 C -0.0256 -0.0786 0.0134
6 C -0.0003 0.0557 0.0060
7 C 0.0212 -0.0591 0.0029
8 C -0.0103 -0.0164 0.0069
9 C 0.0019 0.0464 -0.0206
10 C -0.0122 -0.0257 0.0084
11 C 0.0019 -0.0146 -0.0095
12 C 0.0015 0.0293 0.0054
13 C -0.0140 -0.0420 0.0057
14 C -0.0099 -0.0542 -0.0109
15 C -0.0570 -0.0339 0.0475
16 C 0.0023 -0.0125 0.0032
17 C 0.0053 0.0036 0.0022
18 C -0.0059 -0.0142 0.0092
19 C 0.0133 -0.0081 -0.0012
20 C -0.0019 0.0015 -0.0010
21 C 0.0102 0.0187 -0.0031
22 C -0.0102 0.0037 -0.0031
23 C 0.0026 -0.0047 0.0018
24 H -0.0034 0.0485 0.0119
25 H -0.0672 -0.1880 -0.0544
26 H -0.0556 0.0941 0.0261
27 H -0.2296 0.0987 0.2558
28 H 0.2306 0.0043 0.0388
29 H -0.1775 0.0367 -0.0261
30 H -0.3146 0.2101 -0.0549
31 H 0.3994 -0.1945 0.0884
32 H -0.0053 -0.0290 -0.0051
33 H 0.0143 0.0191 -0.0296
34 H 0.0692 0.0833 -0.0634
35 H 0.0578 0.0354 -0.0550
36 H 0.1692 0.3655 -0.0205
37 H 0.2139 0.0270 0.0665
38 H 0.1977 0.1541 -0.0116
39 H -0.0069 0.0393 0.0012
40 H 0.0086 0.0055 -0.0216
41 H -0.0126 0.0218 0.0411
42 H -0.0228 0.0096 0.0069
43 H -0.0347 0.0201 -0.0193
44 H -0.0134 -0.0181 0.0085
45 H 0.0184 0.0245 0.0033
46 H 0.0643 -0.0347 0.0119
47 H 0.0130 0.0031 0.0031
48 H -0.0078 0.0054 0.0077
49 H 0.0026 -0.0031 0.0004
Vibrational Mode 92
----------------------------------------------------
Harmonic frequency: 1322.32 cm**-1
Reduced mass: 1.3009 amu
Force constant: 1.3402 mdyne/A
IR intensity: 68.9644 km/mol
Normal mode:
X Y Z
1 O -0.0056 -0.0191 -0.0102
2 O 0.0059 -0.0690 -0.0397
3 O -0.0027 0.0000 -0.0006
4 C -0.0092 0.0154 0.0313
5 C 0.0049 -0.0216 -0.0107
6 C -0.0109 -0.0194 -0.0135
7 C 0.0143 -0.0052 -0.0180
8 C -0.0174 -0.0063 -0.0145
9 C -0.0008 0.0021 0.0054
10 C 0.0160 0.0335 0.0754
11 C 0.0078 -0.0081 -0.0059
12 C -0.0212 0.0080 0.0083
13 C 0.0170 0.0067 -0.0013
14 C 0.0013 0.0104 0.0014
15 C -0.0016 0.0001 -0.0056
16 C 0.0005 0.0004 -0.0002
17 C 0.0260 0.0666 0.0061
18 C -0.0018 -0.0000 -0.0006
19 C -0.0002 -0.0023 0.0013
20 C 0.0009 0.0023 -0.0011
21 C 0.0062 -0.0031 0.0020
22 C -0.0017 0.0007 -0.0005
23 C 0.0010 0.0013 -0.0001
24 H -0.0030 0.1429 -0.0045
25 H -0.0689 -0.0167 -0.0566
26 H -0.0050 0.0169 -0.0086
27 H -0.0950 0.0500 0.0511
28 H 0.0795 -0.0236 -0.0155
29 H 0.1299 -0.0264 -0.0443
30 H 0.0313 -0.0173 -0.0008
31 H -0.0242 0.0148 0.0060
32 H 0.0921 -0.0157 -0.0755
33 H 0.0191 -0.0063 -0.0448
34 H -0.0392 -0.0282 0.0350
35 H 0.0034 -0.0065 -0.0260
36 H -0.0213 -0.0722 0.0039
37 H 0.0193 0.0170 -0.0030
38 H -0.0295 -0.0222 0.0024
39 H 0.0017 -0.0030 -0.0036
40 H -0.0024 0.0008 -0.0078
41 H 0.0001 -0.0040 -0.0073
42 H -0.4545 0.1923 0.1034
43 H 0.3787 -0.1604 -0.1949
44 H -0.0145 -0.0066 0.0042
45 H 0.0897 0.1504 0.0110
46 H 0.0042 0.0016 0.0013
47 H 0.0004 0.0007 0.0001
48 H -0.4243 0.2518 0.3728
49 H -0.0005 -0.0034 0.0008
Vibrational Mode 93
----------------------------------------------------
Harmonic frequency: 1332.62 cm**-1
Reduced mass: 1.4912 amu
Force constant: 1.5603 mdyne/A
IR intensity: 10.0107 km/mol
Normal mode:
X Y Z
1 O -0.0003 0.0194 0.0163
2 O -0.0016 0.0078 0.0067
3 O 0.0066 -0.0001 0.0014
4 C -0.0050 0.0511 0.0227
5 C -0.0225 -0.0397 -0.0214
6 C -0.0701 -0.1082 -0.0200
7 C 0.0427 -0.0074 -0.0330
8 C -0.0261 0.0025 0.0081
9 C 0.0131 0.0080 0.0193
10 C 0.0678 -0.0059 -0.0473
11 C 0.0193 -0.0215 -0.0063
12 C -0.0253 -0.0031 -0.0079
13 C 0.0454 0.0513 0.0313
14 C -0.0015 0.0108 0.0001
15 C -0.0113 -0.0036 -0.0009
16 C -0.0016 0.0005 -0.0008
17 C -0.0270 0.0030 -0.0035
18 C 0.0063 0.0008 -0.0016
19 C -0.0037 0.0100 -0.0040
20 C 0.0018 -0.0071 0.0030
21 C -0.0171 0.0005 -0.0038
22 C 0.0085 -0.0029 0.0026
23 C -0.0038 -0.0027 -0.0001
24 H -0.0462 0.2093 -0.0136
25 H 0.2391 0.4814 0.2374
26 H -0.0148 -0.0029 0.0140
27 H -0.3064 0.1640 0.1865
28 H 0.0492 0.0148 0.0235
29 H -0.0012 0.0023 -0.0040
30 H -0.0360 0.0449 -0.0132
31 H 0.0160 -0.0049 0.0229
32 H 0.3366 -0.1202 -0.2835
33 H -0.1190 0.0450 0.1045
34 H -0.1479 -0.0420 0.1523
35 H -0.0412 -0.0359 0.0201
36 H 0.0284 -0.0785 0.0021
37 H 0.0610 0.0284 0.0054
38 H -0.0307 -0.0189 -0.0014
39 H 0.0082 -0.0101 -0.0306
40 H -0.0024 0.0028 -0.0153
41 H 0.0035 -0.0092 -0.0146
42 H 0.1265 -0.0852 -0.0128
43 H 0.0294 -0.0168 0.0495
44 H 0.0083 -0.0007 -0.0078
45 H -0.1262 -0.2311 -0.0096
46 H -0.0277 0.0097 0.0012
47 H -0.0018 -0.0025 0.0002
48 H 0.0403 -0.0237 -0.0424
49 H -0.0005 0.0067 -0.0019
Vibrational Mode 94
----------------------------------------------------
Harmonic frequency: 1339.90 cm**-1
Reduced mass: 1.4540 amu
Force constant: 1.5380 mdyne/A
IR intensity: 19.6881 km/mol
Normal mode:
X Y Z
1 O 0.0033 -0.0176 -0.0129
2 O -0.0015 0.0315 -0.0054
3 O 0.0064 0.0013 0.0010
4 C -0.0344 0.0198 0.0344
5 C 0.0033 -0.0300 -0.0031
6 C 0.0114 -0.0392 -0.0075
7 C 0.0194 0.0004 -0.0221
8 C 0.0221 -0.0118 -0.0205
9 C -0.0025 0.0017 0.0056
10 C -0.0517 0.0412 0.0661
11 C 0.0590 -0.0306 -0.0072
12 C 0.0152 -0.0060 -0.0269
13 C 0.0028 0.0183 0.0074
14 C 0.0182 0.0201 0.0052
15 C -0.0281 -0.0029 -0.0043
16 C 0.0011 -0.0002 -0.0028
17 C 0.0801 -0.0906 -0.0026
18 C 0.0031 -0.0021 0.0003
19 C -0.0032 0.0021 0.0011
20 C 0.0011 -0.0002 0.0003
21 C -0.0133 -0.0037 -0.0019
22 C -0.0005 0.0013 -0.0004
23 C -0.0007 -0.0034 0.0006
24 H -0.0330 0.2274 0.0015
25 H -0.1089 0.0611 -0.0901
26 H -0.0262 0.0151 0.0119
27 H -0.1023 0.0577 0.0442
28 H -0.0256 0.0115 -0.0046
29 H 0.0149 -0.0119 -0.0047
30 H -0.1501 0.0562 -0.0332
31 H -0.1487 0.0888 0.0021
32 H -0.0267 0.0085 0.0095
33 H -0.0883 0.0343 0.1214
34 H -0.0084 0.0004 0.0155
35 H -0.0053 0.0067 0.0142
36 H -0.0777 -0.1140 0.0104
37 H 0.1242 0.0664 0.0094
38 H -0.0494 -0.0188 -0.0118
39 H -0.0011 0.0041 0.0023
40 H -0.0004 -0.0037 0.0058
41 H -0.0055 0.0021 -0.0018
42 H -0.4620 0.3009 0.0123
43 H -0.4870 0.2362 0.0845
44 H 0.0171 0.0048 -0.0079
45 H 0.1034 0.2025 0.0046
46 H -0.0111 0.0060 -0.0005
47 H 0.0064 0.0012 0.0016
48 H 0.1967 -0.1167 -0.1800
49 H 0.0050 0.0148 -0.0027
Vibrational Mode 95
----------------------------------------------------
Harmonic frequency: 1342.43 cm**-1
Reduced mass: 1.7611 amu
Force constant: 1.8699 mdyne/A
IR intensity: 4.9934 km/mol
Normal mode:
X Y Z
1 O 0.0022 0.0066 0.0015
2 O 0.0010 -0.0073 0.0083
3 O -0.0143 0.0013 -0.0035
4 C -0.0872 0.0256 0.0688
5 C 0.0439 -0.0404 -0.0035
6 C 0.0455 0.0373 0.0345
7 C 0.0365 -0.0235 -0.0504
8 C 0.0769 -0.0080 -0.0051
9 C -0.0093 0.0035 0.0032
10 C -0.0306 -0.0295 -0.0398
11 C 0.0766 -0.0281 -0.0114
12 C -0.0090 0.0231 -0.0090
13 C -0.0410 -0.0547 0.0147
14 C 0.0365 0.0550 0.0085
15 C -0.0519 -0.0260 -0.0216
16 C 0.0040 -0.0002 0.0061
17 C -0.0341 0.0373 0.0010
18 C -0.0246 -0.0208 0.0086
19 C 0.0089 -0.0432 0.0210
20 C -0.0111 0.0350 -0.0150
21 C 0.0438 -0.0091 0.0106
22 C -0.0400 0.0147 -0.0122
23 C 0.0172 0.0074 0.0017
24 H -0.0842 0.3336 -0.0049
25 H -0.1217 0.0048 -0.0951
26 H -0.1517 0.1161 0.0783
27 H -0.0538 0.0289 0.0306
28 H -0.2949 0.0587 0.0077
29 H -0.2892 0.0542 0.0528
30 H -0.1027 -0.0110 -0.0291
31 H -0.1579 0.1025 -0.0029
32 H -0.0434 0.0610 0.0250
33 H 0.0995 -0.0326 -0.1155
34 H 0.0522 0.0708 -0.0555
35 H 0.1512 0.1447 -0.0873
36 H -0.2435 -0.2968 0.0227
37 H 0.2211 0.1551 0.0059
38 H -0.0170 -0.0157 0.0116
39 H 0.0096 0.0145 -0.0402
40 H -0.0150 -0.0024 -0.0276
41 H -0.0266 -0.0106 -0.0304
42 H 0.3046 -0.2034 -0.0119
43 H 0.1645 -0.0787 -0.0168
44 H 0.0739 0.0436 -0.0184
45 H -0.0091 -0.0269 0.0017
46 H 0.1150 -0.0292 0.0156
47 H 0.0213 0.0125 0.0027
48 H -0.0449 0.0271 0.0467
49 H 0.0135 -0.0015 0.0031
Vibrational Mode 96
----------------------------------------------------
Harmonic frequency: 1349.38 cm**-1
Reduced mass: 1.4221 amu
Force constant: 1.5256 mdyne/A
IR intensity: 0.4101 km/mol
Normal mode:
X Y Z
1 O -0.0028 0.0032 0.0043
2 O -0.0005 -0.0066 -0.0009
3 O 0.0055 0.0012 0.0008
4 C -0.0263 -0.0142 -0.0556
5 C -0.0184 0.0426 0.0084
6 C -0.0247 0.0048 -0.0144
7 C -0.0060 0.0050 0.0226
8 C -0.0333 0.0135 0.0150
9 C -0.0001 -0.0069 -0.0413
10 C 0.0351 -0.0009 -0.0087
11 C 0.1285 -0.0621 0.0129
12 C 0.0031 -0.0152 0.0187
13 C 0.0107 0.0177 -0.0149
14 C 0.0248 -0.0005 0.0110
15 C -0.0403 0.0155 0.0156
16 C -0.0009 -0.0022 0.0013
17 C -0.0138 0.0145 0.0014
18 C 0.0015 -0.0035 0.0045
19 C 0.0006 -0.0023 0.0049
20 C -0.0027 0.0008 0.0002
21 C -0.0097 0.0005 -0.0022
22 C -0.0056 0.0045 -0.0025
23 C 0.0003 -0.0047 0.0011
24 H 0.2859 -0.2885 0.0310
25 H 0.0961 -0.0350 0.0743
26 H 0.0066 -0.0595 0.0311
27 H 0.0804 -0.0412 -0.0237
28 H 0.1118 -0.0173 0.0051
29 H 0.1844 -0.0364 0.0078
30 H -0.5789 0.2676 -0.0923
31 H -0.3602 0.1896 -0.0482
32 H -0.0679 0.0037 0.0696
33 H -0.0029 -0.0083 0.0127
34 H 0.0182 -0.0078 -0.0161
35 H -0.0754 -0.0703 0.0480
36 H -0.1482 0.0710 0.0110
37 H 0.1680 0.0642 0.0296
38 H -0.1230 -0.0212 -0.0684
39 H -0.0090 0.0142 0.0266
40 H 0.0095 -0.0111 0.0570
41 H -0.0054 0.0275 0.0463
42 H 0.0381 -0.0142 -0.0032
43 H 0.0989 -0.0502 -0.0249
44 H 0.0164 0.0026 -0.0070
45 H -0.0351 -0.0637 -0.0025
46 H 0.0049 -0.0074 -0.0052
47 H 0.0156 0.0042 0.0037
48 H -0.0418 0.0244 0.0360
49 H 0.0067 0.0170 -0.0028
Vibrational Mode 97
----------------------------------------------------
Harmonic frequency: 1352.30 cm**-1
Reduced mass: 1.9583 amu
Force constant: 2.1100 mdyne/A
IR intensity: 16.7147 km/mol
Normal mode:
X Y Z
1 O -0.0010 -0.0021 -0.0002
2 O -0.0004 0.0074 -0.0023
3 O -0.0333 -0.0011 -0.0069
4 C 0.0508 -0.0264 -0.0428
5 C -0.0274 0.0423 -0.0084
6 C -0.0153 -0.0252 -0.0311
7 C -0.0251 0.0181 0.0299
8 C -0.0385 0.0068 0.0042
9 C 0.0274 -0.0095 -0.0088
10 C 0.0169 0.0122 0.0175
11 C -0.0432 0.0460 0.0053
12 C -0.0277 0.0155 0.0372
13 C -0.0057 -0.0144 0.0234
14 C 0.0309 0.0673 0.0019
15 C -0.0399 -0.0592 -0.0228
16 C -0.0055 0.0024 0.0038
17 C 0.0154 -0.0220 -0.0023
18 C -0.0582 -0.0513 0.0247
19 C 0.0294 -0.1036 0.0446
20 C -0.0400 0.0757 -0.0323
21 C 0.0998 0.0057 0.0177
22 C -0.0913 0.0271 -0.0263
23 C 0.0428 0.0227 0.0034
24 H 0.0961 -0.3086 -0.0030
25 H 0.1066 0.0984 0.0702
26 H 0.0836 -0.0681 -0.0438
27 H 0.0464 -0.0214 -0.0287
28 H 0.1461 -0.0288 -0.0042
29 H 0.1402 -0.0251 -0.0209
30 H 0.0733 -0.0453 0.0166
31 H 0.2316 -0.1115 0.0108
32 H 0.1979 -0.1273 -0.1547
33 H 0.0772 -0.0387 -0.0570
34 H 0.0756 0.0927 -0.0481
35 H 0.0699 0.0591 -0.0810
36 H -0.3238 -0.2739 0.0171
37 H 0.1687 0.1534 0.0012
38 H 0.1570 0.0477 0.0846
39 H 0.0053 -0.0109 -0.0228
40 H 0.0009 0.0043 0.0003
41 H 0.0094 -0.0112 -0.0107
42 H -0.1346 0.0842 0.0046
43 H -0.1118 0.0549 0.0289
44 H 0.2948 0.1667 -0.0843
45 H -0.0048 -0.0006 -0.0029
46 H 0.2828 -0.0913 0.0401
47 H 0.0362 0.0219 0.0038
48 H 0.0441 -0.0260 -0.0431
49 H 0.0270 -0.0240 0.0117
Vibrational Mode 98
----------------------------------------------------
Harmonic frequency: 1358.76 cm**-1
Reduced mass: 1.9337 amu
Force constant: 2.1034 mdyne/A
IR intensity: 16.0223 km/mol
Normal mode:
X Y Z
1 O 0.0001 -0.0004 -0.0007
2 O 0.0004 0.0040 -0.0001
3 O -0.0486 -0.0086 -0.0076
4 C -0.0293 0.0076 0.0041
5 C 0.0225 -0.0135 -0.0087
6 C 0.0051 0.0042 -0.0051
7 C 0.0011 -0.0005 0.0007
8 C 0.0053 0.0004 0.0025
9 C 0.0363 0.0238 0.0130
10 C -0.0020 -0.0003 0.0047
11 C 0.0316 -0.0460 -0.0002
12 C -0.0228 0.0150 0.0072
13 C -0.0036 -0.0171 0.0134
14 C -0.1248 -0.0634 -0.0088
15 C 0.1025 0.0873 0.0267
16 C -0.0058 0.0004 0.0154
17 C 0.0053 -0.0077 -0.0013
18 C -0.0504 -0.0347 0.0188
19 C 0.0259 -0.0710 0.0083
20 C -0.0328 0.0442 -0.0205
21 C 0.1166 0.0468 0.0117
22 C -0.0463 -0.0003 -0.0101
23 C 0.0328 0.0316 -0.0001
24 H -0.2052 0.0567 -0.0315
25 H 0.0106 0.0067 0.0005
26 H 0.0034 0.0012 -0.0026
27 H 0.0206 -0.0139 -0.0273
28 H 0.0059 -0.0186 -0.0113
29 H 0.0047 0.0052 -0.0199
30 H -0.1134 0.0697 -0.0199
31 H -0.2653 0.1116 -0.0418
32 H 0.1349 -0.0413 -0.1137
33 H 0.0517 -0.0239 -0.0510
34 H -0.0005 0.0191 0.0040
35 H 0.0604 0.0479 -0.0587
36 H 0.4481 0.2393 -0.0210
37 H -0.2873 -0.2108 -0.0135
38 H -0.3354 -0.1788 -0.0856
39 H 0.0217 -0.0119 -0.0883
40 H -0.0064 0.0314 -0.0989
41 H 0.0147 -0.0449 -0.0569
42 H -0.0329 0.0126 0.0033
43 H -0.0575 0.0299 0.0194
44 H 0.2055 0.1231 -0.0566
45 H 0.0028 0.0057 -0.0001
46 H 0.2540 -0.1017 0.0432
47 H 0.0099 -0.0024 0.0056
48 H 0.0234 -0.0134 -0.0220
49 H -0.0066 -0.0979 0.0223
Vibrational Mode 99
----------------------------------------------------
Harmonic frequency: 1359.88 cm**-1
Reduced mass: 1.3891 amu
Force constant: 1.5135 mdyne/A
IR intensity: 2.5607 km/mol
Normal mode:
X Y Z
1 O -0.0011 -0.0020 -0.0011
2 O -0.0004 0.0030 -0.0009
3 O 0.0082 0.0009 0.0015
4 C -0.0098 -0.0111 0.0323
5 C -0.0196 -0.0027 -0.0116
6 C 0.0027 -0.0285 -0.0461
7 C -0.0044 0.0075 0.0035
8 C 0.0023 0.0010 -0.0074
9 C -0.0075 0.0067 -0.0368
10 C 0.0115 0.0088 0.0148
11 C 0.0008 -0.0029 -0.0035
12 C -0.0217 0.0500 0.0386
13 C -0.0756 -0.0851 0.0686
14 C 0.0019 -0.0263 0.0027
15 C 0.0132 0.0158 0.0049
16 C -0.0030 -0.0058 -0.0103
17 C 0.0067 -0.0090 -0.0036
18 C 0.0167 0.0157 -0.0056
19 C -0.0086 0.0320 -0.0102
20 C 0.0121 -0.0217 0.0094
21 C -0.0242 -0.0074 -0.0027
22 C 0.0269 -0.0061 0.0072
23 C -0.0139 -0.0075 -0.0012
24 H 0.3792 0.0423 0.0392
25 H 0.1271 0.2622 0.0684
26 H 0.0446 0.0024 -0.0458
27 H -0.0018 -0.0058 -0.0679
28 H -0.0552 0.0153 0.0011
29 H 0.0164 -0.0105 0.0230
30 H 0.0465 -0.0311 0.0057
31 H -0.0641 0.0331 -0.0029
32 H 0.1132 -0.1011 -0.0954
33 H 0.2469 -0.0924 -0.2202
34 H 0.2934 0.3362 -0.2255
35 H 0.2761 0.2686 -0.2269
36 H 0.0006 0.1506 -0.0039
37 H -0.0727 -0.0485 -0.0045
38 H -0.0218 0.0002 -0.0240
39 H -0.0310 0.0300 0.0943
40 H 0.0404 0.0011 0.0798
41 H 0.0170 0.0393 0.0752
42 H -0.0695 0.0386 0.0030
43 H -0.0433 0.0223 0.0181
44 H -0.1520 -0.0854 0.0488
45 H -0.0022 0.0014 -0.0026
46 H -0.0785 0.0229 -0.0162
47 H -0.0107 -0.0044 -0.0017
48 H 0.0176 -0.0106 -0.0176
49 H -0.0087 0.0089 -0.0039
Vibrational Mode 100
----------------------------------------------------
Harmonic frequency: 1374.10 cm**-1
Reduced mass: 1.3733 amu
Force constant: 1.5277 mdyne/A
IR intensity: 0.2719 km/mol
Normal mode:
X Y Z
1 O 0.0011 -0.0013 -0.0022
2 O 0.0014 0.0080 0.0010
3 O 0.0066 0.0018 0.0008
4 C -0.0192 -0.0126 -0.0064
5 C 0.0233 0.0336 -0.0269
6 C 0.0245 0.0506 0.0405
7 C 0.0023 -0.0058 -0.0078
8 C 0.0127 0.0027 0.0054
9 C -0.0116 -0.0020 0.0175
10 C -0.0256 -0.0083 -0.0047
11 C 0.0158 -0.0009 0.0021
12 C -0.0985 0.0441 0.0697
13 C 0.0467 -0.0100 -0.0266
14 C 0.0123 0.0004 -0.0005
15 C -0.0131 -0.0042 0.0002
16 C 0.0059 0.0013 0.0052
17 C 0.0081 -0.0118 -0.0008
18 C 0.0139 0.0179 -0.0108
19 C -0.0089 0.0277 -0.0087
20 C 0.0120 -0.0169 0.0073
21 C -0.0191 -0.0146 0.0001
22 C 0.0230 -0.0030 0.0057
23 C -0.0132 -0.0077 -0.0010
24 H -0.0891 -0.1807 -0.0402
25 H -0.1321 -0.2398 -0.0966
26 H -0.0624 0.0200 0.0486
27 H 0.0539 -0.0231 0.0085
28 H -0.0131 -0.0310 -0.0232
29 H -0.0204 0.0178 -0.0331
30 H -0.0580 0.0112 -0.0080
31 H -0.0403 0.0245 -0.0087
32 H 0.4773 -0.2708 -0.4001
33 H 0.3070 -0.1823 -0.2083
34 H -0.2130 -0.2159 0.1621
35 H 0.0122 -0.0406 -0.0453
36 H -0.0020 -0.0230 0.0007
37 H 0.0346 0.0207 0.0040
38 H 0.0223 0.0214 -0.0061
39 H 0.0145 -0.0075 -0.0392
40 H -0.0264 -0.0067 -0.0395
41 H -0.0217 -0.0109 -0.0311
42 H -0.0137 -0.0250 0.0120
43 H -0.1109 0.0609 0.0487
44 H -0.1334 -0.0660 0.0469
45 H 0.0214 0.0340 0.0036
46 H -0.0793 0.0323 -0.0103
47 H -0.0103 -0.0016 -0.0025
48 H 0.0475 -0.0267 -0.0413
49 H -0.0071 0.0131 -0.0047
Vibrational Mode 101
----------------------------------------------------
Harmonic frequency: 1376.68 cm**-1
Reduced mass: 1.3535 amu
Force constant: 1.5114 mdyne/A
IR intensity: 0.9989 km/mol
Normal mode:
X Y Z
1 O 0.0019 -0.0006 -0.0016
2 O 0.0007 0.0010 0.0010
3 O -0.0059 -0.0019 -0.0007
4 C -0.0039 0.0052 0.0571
5 C -0.0848 -0.0114 -0.0145
6 C 0.0092 0.0101 0.0342
7 C 0.0182 -0.0123 -0.0282
8 C 0.0299 -0.0060 -0.0141
9 C 0.0262 0.0109 -0.0775
10 C -0.0237 -0.0019 -0.0079
11 C -0.0224 0.0027 -0.0081
12 C -0.0036 -0.0048 0.0184
13 C 0.0401 0.0369 -0.0364
14 C -0.0069 -0.0173 0.0059
15 C 0.0240 0.0102 0.0018
16 C -0.0120 -0.0054 0.0008
17 C 0.0005 0.0000 0.0010
18 C -0.0117 -0.0187 0.0145
19 C 0.0086 -0.0226 0.0106
20 C -0.0129 0.0132 -0.0053
21 C 0.0179 0.0137 -0.0002
22 C -0.0193 0.0033 -0.0050
23 C 0.0106 0.0059 0.0007
24 H 0.7857 0.0977 0.0976
25 H -0.1212 -0.1074 -0.0746
26 H -0.0559 0.0602 0.0189
27 H -0.0696 0.0346 0.0335
28 H -0.1642 0.0590 0.0187
29 H -0.1000 0.0041 0.0588
30 H 0.1470 -0.0750 0.0197
31 H 0.0245 -0.0172 0.0044
32 H 0.0486 -0.0896 -0.0407
33 H -0.0796 0.0303 0.1017
34 H -0.1500 -0.1657 0.1135
35 H -0.1005 -0.1026 0.0882
36 H -0.0903 0.1652 -0.0016
37 H -0.0904 -0.0382 -0.0096
38 H -0.0324 -0.0202 -0.0181
39 H -0.0216 0.0127 0.0584
40 H 0.0521 0.0161 0.0822
41 H 0.0446 0.0368 0.0993
42 H 0.0334 -0.0295 0.0015
43 H -0.0107 0.0070 0.0080
44 H 0.0735 0.0273 -0.0306
45 H 0.0201 0.0301 0.0038
46 H 0.0767 -0.0392 0.0045
47 H 0.0110 0.0022 0.0023
48 H 0.0072 -0.0038 -0.0041
49 H 0.0054 -0.0114 0.0040
Vibrational Mode 102
----------------------------------------------------
Harmonic frequency: 1403.85 cm**-1
Reduced mass: 1.2301 amu
Force constant: 1.4283 mdyne/A
IR intensity: 5.9172 km/mol
Normal mode:
X Y Z
1 O -0.0001 -0.0007 -0.0004
2 O -0.0000 0.0003 -0.0001
3 O 0.0030 0.0014 0.0003
4 C 0.0058 -0.0012 0.0071
5 C -0.0185 -0.0002 0.0020
6 C -0.0024 -0.0034 -0.0067
7 C -0.0052 0.0046 0.0008
8 C -0.0007 -0.0008 -0.0042
9 C 0.0006 0.0013 -0.0238
10 C 0.0002 0.0020 0.0030
11 C -0.0012 0.0008 -0.0021
12 C 0.0051 -0.0072 0.0079
13 C -0.0045 -0.0022 0.0019
14 C 0.0097 -0.0078 0.0051
15 C -0.0088 0.0061 -0.0072
16 C -0.0009 0.0183 0.1322
17 C 0.0008 -0.0016 0.0001
18 C 0.0018 0.0050 0.0002
19 C -0.0063 0.0122 -0.0025
20 C 0.0069 -0.0056 0.0031
21 C -0.0081 -0.0059 0.0003
22 C 0.0129 0.0005 0.0026
23 C -0.0083 -0.0059 -0.0003
24 H 0.1792 0.0076 0.0248
25 H 0.0094 0.0078 0.0028
26 H 0.0434 -0.0415 -0.0283
27 H 0.0227 -0.0051 0.0144
28 H -0.0097 0.0205 0.0120
29 H 0.0008 -0.0086 0.0265
30 H 0.0072 0.0041 0.0001
31 H 0.0029 0.0035 0.0104
32 H 0.0024 0.0596 0.0211
33 H -0.0233 0.0283 -0.0382
34 H 0.0428 0.0346 -0.0313
35 H 0.0034 0.0045 -0.0048
36 H -0.0512 0.0554 0.0018
37 H 0.0616 -0.0430 0.0042
38 H 0.0220 -0.0096 0.0863
39 H 0.1537 -0.0742 -0.5283
40 H -0.1379 0.1046 -0.5482
41 H -0.0467 -0.2875 -0.4286
42 H -0.0056 0.0102 -0.0026
43 H -0.0064 0.0023 -0.0032
44 H -0.0321 -0.0171 0.0053
45 H 0.0027 0.0052 0.0001
46 H -0.0254 0.0078 -0.0094
47 H -0.0073 0.0016 -0.0020
48 H 0.0019 -0.0011 -0.0013
49 H -0.0041 0.0097 -0.0035
Vibrational Mode 103
----------------------------------------------------
Harmonic frequency: 1446.48 cm**-1
Reduced mass: 7.1724 amu
Force constant: 8.8418 mdyne/A
IR intensity: 7.5164 km/mol
Normal mode:
X Y Z
1 O 0.0000 -0.0001 -0.0000
2 O 0.0002 -0.0002 -0.0002
3 O 0.0586 -0.0358 0.0242
4 C -0.0002 0.0013 0.0017
5 C 0.0106 -0.0010 0.0009
6 C 0.0005 0.0017 0.0002
7 C 0.0004 -0.0006 -0.0004
8 C 0.0003 -0.0004 0.0000
9 C -0.0366 -0.0244 0.0074
10 C -0.0002 -0.0001 0.0002
11 C -0.0009 0.0057 0.0000
12 C -0.0049 0.0057 0.0046
13 C -0.0022 -0.0064 -0.0001
14 C -0.0831 0.0263 -0.0306
15 C 0.0221 0.0038 0.0011
16 C 0.0074 0.0141 0.0105
17 C 0.0001 0.0007 -0.0008
18 C 0.1105 0.0683 -0.0327
19 C 0.2324 -0.2214 0.1135
20 C 0.0751 -0.1972 0.0848
21 C -0.2536 0.3722 -0.1498
22 C -0.3005 0.0007 -0.0656
23 C 0.1788 0.0582 0.0243
24 H -0.0138 -0.0015 -0.0023
25 H -0.0013 -0.0037 -0.0015
26 H -0.0007 0.0028 -0.0004
27 H -0.0032 0.0014 0.0011
28 H -0.0009 -0.0022 -0.0017
29 H -0.0026 0.0013 -0.0038
30 H -0.0064 -0.0368 -0.0010
31 H 0.0121 -0.0157 -0.0325
32 H 0.0101 -0.0093 -0.0095
33 H 0.0539 -0.0273 -0.0410
34 H 0.0031 0.0163 -0.0062
35 H 0.0125 0.0109 0.0015
36 H -0.1401 -0.1105 -0.0113
37 H -0.0331 0.0099 -0.0051
38 H -0.0560 -0.0406 -0.0139
39 H 0.0301 -0.0826 -0.0361
40 H -0.0870 -0.0388 -0.0535
41 H -0.0039 -0.0147 -0.0314
42 H -0.0046 -0.0071 0.0044
43 H 0.0016 0.0008 0.0079
44 H -0.3504 -0.2212 0.1337
45 H 0.0000 0.0004 -0.0001
46 H -0.2562 -0.0412 -0.0329
47 H 0.2759 -0.0195 0.0730
48 H -0.0009 0.0006 0.0004
49 H 0.1532 -0.0785 0.0494
Vibrational Mode 104
----------------------------------------------------
Harmonic frequency: 1459.28 cm**-1
Reduced mass: 1.0833 amu
Force constant: 1.3591 mdyne/A
IR intensity: 0.9732 km/mol
Normal mode:
X Y Z
1 O 0.0002 0.0006 -0.0008
2 O -0.0049 0.0015 0.0094
3 O 0.0001 -0.0002 0.0001
4 C -0.0016 0.0009 0.0028
5 C -0.0001 -0.0018 -0.0016
6 C 0.0005 -0.0022 0.0005
7 C -0.0003 0.0036 -0.0077
8 C 0.0030 0.0006 0.0031
9 C -0.0008 -0.0004 0.0005
10 C -0.0016 0.0010 0.0066
11 C -0.0002 -0.0004 -0.0010
12 C -0.0030 0.0036 0.0008
13 C -0.0048 0.0184 0.0208
14 C -0.0007 0.0002 -0.0003
15 C -0.0006 0.0009 -0.0010
16 C -0.0030 -0.0037 -0.0003
17 C -0.0152 -0.0387 0.0628
18 C 0.0002 0.0003 -0.0001
19 C 0.0005 -0.0006 0.0002
20 C 0.0005 -0.0007 0.0003
21 C -0.0008 0.0014 -0.0006
22 C -0.0013 -0.0006 -0.0002
23 C 0.0011 0.0008 0.0000
24 H -0.0003 0.0103 -0.0009
25 H -0.0060 0.0092 -0.0032
26 H -0.0138 -0.0464 0.0262
27 H 0.0263 0.0006 0.0538
28 H -0.0246 -0.0305 -0.0230
29 H 0.0039 0.0116 -0.0409
30 H 0.0049 0.0041 0.0002
31 H 0.0026 0.0014 0.0074
32 H 0.0340 -0.0126 -0.0260
33 H 0.0047 -0.0009 -0.0026
34 H 0.1221 -0.1741 -0.0355
35 H -0.0494 -0.0636 -0.1895
36 H 0.0012 -0.0011 -0.0001
37 H 0.0068 -0.0103 0.0003
38 H 0.0012 -0.0035 0.0128
39 H -0.0127 0.0367 0.0182
40 H 0.0415 0.0286 0.0003
41 H 0.0130 -0.0156 -0.0142
42 H 0.3406 0.5027 -0.3192
43 H -0.0875 -0.0715 -0.6345
44 H -0.0008 -0.0004 0.0000
45 H 0.0014 0.0042 -0.0002
46 H -0.0007 -0.0001 -0.0002
47 H 0.0005 -0.0007 0.0005
48 H -0.0021 -0.0008 0.0123
49 H 0.0007 -0.0013 0.0005
Vibrational Mode 105
----------------------------------------------------
Harmonic frequency: 1467.69 cm**-1
Reduced mass: 1.0956 amu
Force constant: 1.3906 mdyne/A
IR intensity: 1.2247 km/mol
Normal mode:
X Y Z
1 O 0.0006 0.0015 0.0002
2 O -0.0005 0.0007 0.0009
3 O 0.0000 -0.0003 0.0001
4 C 0.0001 -0.0071 -0.0013
5 C 0.0028 0.0039 0.0011
6 C -0.0069 -0.0012 0.0025
7 C 0.0235 -0.0387 0.0543
8 C 0.0041 0.0147 0.0425
9 C -0.0082 0.0009 -0.0007
10 C 0.0017 -0.0007 -0.0004
11 C 0.0030 0.0023 0.0014
12 C 0.0002 0.0059 -0.0050
13 C 0.0055 -0.0012 -0.0095
14 C 0.0030 -0.0003 0.0014
15 C -0.0049 0.0018 -0.0032
16 C -0.0202 0.0044 0.0030
17 C -0.0012 -0.0024 0.0037
18 C -0.0006 -0.0001 -0.0001
19 C -0.0021 0.0008 -0.0009
20 C 0.0013 0.0003 -0.0002
21 C 0.0002 -0.0004 0.0001
22 C -0.0014 -0.0024 0.0002
23 C 0.0025 0.0025 -0.0001
24 H 0.0141 -0.0145 0.0026
25 H 0.0064 -0.0100 0.0136
26 H 0.0752 0.4682 -0.2013
27 H -0.3188 0.0364 -0.4493
28 H -0.0842 -0.2997 -0.2079
29 H 0.0124 0.1054 -0.3512
30 H -0.0269 -0.0040 -0.0035
31 H -0.0076 0.0033 -0.0109
32 H -0.0418 -0.0591 0.0155
33 H 0.0332 -0.0387 0.0692
34 H -0.0434 0.0464 0.0177
35 H 0.0067 0.0121 0.0769
36 H -0.0065 -0.0040 0.0015
37 H 0.0456 -0.0140 0.0037
38 H 0.0086 -0.0058 0.0387
39 H -0.0219 -0.0651 0.1235
40 H 0.0977 0.1168 -0.1258
41 H 0.2078 -0.1070 -0.0393
42 H 0.0251 0.0245 -0.0184
43 H -0.0090 -0.0028 -0.0350
44 H -0.0037 -0.0005 0.0022
45 H -0.0023 -0.0086 0.0016
46 H 0.0007 0.0006 -0.0005
47 H -0.0008 -0.0028 0.0007
48 H 0.0025 -0.0017 -0.0022
49 H 0.0012 -0.0032 0.0010
Vibrational Mode 106
----------------------------------------------------
Harmonic frequency: 1475.44 cm**-1
Reduced mass: 1.0937 amu
Force constant: 1.4028 mdyne/A
IR intensity: 2.7590 km/mol
Normal mode:
X Y Z
1 O -0.0000 -0.0008 0.0008
2 O -0.0003 -0.0001 0.0001
3 O 0.0003 0.0012 -0.0003
4 C -0.0041 0.0113 0.0091
5 C -0.0060 -0.0047 -0.0005
6 C 0.0008 -0.0047 -0.0047
7 C -0.0108 0.0205 -0.0317
8 C 0.0096 0.0163 0.0602
9 C 0.0091 0.0010 -0.0035
10 C 0.0043 0.0057 0.0024
11 C -0.0026 -0.0041 -0.0046
12 C 0.0037 0.0242 -0.0183
13 C -0.0022 -0.0044 -0.0040
14 C -0.0043 0.0009 -0.0014
15 C 0.0029 -0.0034 0.0030
16 C 0.0204 -0.0025 0.0057
17 C -0.0005 0.0017 -0.0029
18 C 0.0001 -0.0016 0.0009
19 C 0.0063 -0.0029 0.0027
20 C -0.0015 0.0008 -0.0002
21 C -0.0005 -0.0009 0.0002
22 C 0.0037 0.0074 -0.0009
23 C -0.0073 -0.0074 0.0002
24 H 0.0543 0.0215 0.0082
25 H 0.0071 0.0193 -0.0003
26 H -0.0365 -0.2568 0.1043
27 H 0.1650 -0.0130 0.2565
28 H -0.1278 -0.4144 -0.2874
29 H -0.0023 0.1561 -0.5069
30 H 0.0280 0.0253 0.0012
31 H 0.0282 -0.0016 0.0413
32 H -0.1315 -0.2098 0.0378
33 H 0.0924 -0.1086 0.2139
34 H -0.0175 0.0669 -0.0037
35 H 0.0221 0.0313 0.0532
36 H -0.0018 0.0041 -0.0015
37 H -0.0289 0.0143 -0.0018
38 H -0.0049 0.0041 -0.0287
39 H 0.0338 0.0503 -0.1597
40 H -0.1183 -0.1145 0.0803
41 H -0.2179 0.0922 0.0134
42 H -0.0097 -0.0222 0.0122
43 H 0.0187 -0.0058 0.0276
44 H 0.0075 0.0034 -0.0005
45 H -0.0067 -0.0019 -0.0027
46 H 0.0010 -0.0011 -0.0002
47 H 0.0007 0.0085 -0.0022
48 H -0.0006 -0.0001 -0.0004
49 H -0.0029 0.0111 -0.0034
Vibrational Mode 107
----------------------------------------------------
Harmonic frequency: 1477.90 cm**-1
Reduced mass: 5.5742 amu
Force constant: 7.1733 mdyne/A
IR intensity: 19.6892 km/mol
Normal mode:
X Y Z
1 O -0.0001 0.0001 -0.0003
2 O -0.0004 0.0002 0.0006
3 O 0.0207 0.0546 -0.0095
4 C 0.0007 0.0005 0.0001
5 C 0.0047 -0.0043 0.0004
6 C -0.0014 -0.0006 -0.0005
7 C 0.0046 -0.0078 0.0123
8 C -0.0013 -0.0026 -0.0083
9 C -0.0024 -0.0056 -0.0009
10 C -0.0005 -0.0004 0.0008
11 C 0.0036 0.0093 0.0046
12 C -0.0012 -0.0026 0.0026
13 C 0.0024 -0.0040 -0.0045
14 C -0.1282 0.0063 -0.0297
15 C 0.0307 -0.0124 0.0186
16 C 0.0056 0.0098 0.0021
17 C -0.0007 -0.0031 0.0046
18 C 0.0179 0.0005 -0.0020
19 C 0.3024 -0.1210 0.1046
20 C -0.0142 0.0301 -0.0086
21 C -0.0341 -0.0731 0.0128
22 C 0.1032 0.3034 -0.0513
23 C -0.2776 -0.2881 0.0102
24 H -0.0074 0.0019 0.0001
25 H 0.0004 -0.0038 0.0009
26 H 0.0263 0.0974 -0.0517
27 H -0.0703 0.0091 -0.0955
28 H 0.0156 0.0550 0.0383
29 H 0.0004 -0.0208 0.0660
30 H -0.0418 -0.0778 -0.0020
31 H 0.0066 -0.0286 -0.0798
32 H 0.0190 0.0247 -0.0066
33 H -0.0146 0.0149 -0.0222
34 H -0.0270 0.0396 0.0094
35 H 0.0140 0.0161 0.0506
36 H -0.0526 -0.0305 -0.0097
37 H -0.1423 0.2023 -0.0096
38 H -0.0663 0.0242 -0.2293
39 H 0.0258 -0.0840 -0.0333
40 H -0.0922 -0.0614 -0.0028
41 H -0.0215 0.0232 0.0181
42 H 0.0225 0.0384 -0.0234
43 H -0.0095 -0.0038 -0.0491
44 H 0.0273 0.0087 -0.0069
45 H 0.0025 0.0015 0.0010
46 H -0.0533 0.0451 -0.0175
47 H 0.0417 0.3423 -0.0736
48 H 0.0003 -0.0004 0.0009
49 H -0.0933 0.4694 -0.1333
Vibrational Mode 108
----------------------------------------------------
Harmonic frequency: 1484.78 cm**-1
Reduced mass: 1.1078 amu
Force constant: 1.4390 mdyne/A
IR intensity: 0.8138 km/mol
Normal mode:
X Y Z
1 O 0.0002 0.0001 0.0007
2 O 0.0010 -0.0001 -0.0017
3 O 0.0024 0.0039 -0.0004
4 C -0.0023 -0.0004 -0.0010
5 C 0.0058 -0.0012 0.0006
6 C 0.0021 0.0023 0.0033
7 C -0.0056 0.0092 -0.0156
8 C 0.0015 0.0026 0.0093
9 C -0.0087 -0.0097 -0.0003
10 C 0.0003 0.0000 -0.0033
11 C -0.0051 -0.0112 -0.0118
12 C -0.0009 0.0028 -0.0008
13 C -0.0065 0.0195 0.0194
14 C -0.0167 0.0038 -0.0038
15 C -0.0151 0.0312 -0.0312
16 C -0.0306 -0.0333 -0.0005
17 C 0.0025 0.0078 -0.0124
18 C 0.0013 0.0027 -0.0005
19 C 0.0296 -0.0124 0.0098
20 C 0.0027 -0.0000 0.0004
21 C -0.0061 -0.0010 -0.0010
22 C 0.0036 0.0225 -0.0050
23 C -0.0186 -0.0205 0.0009
24 H -0.0055 -0.0025 -0.0014
25 H -0.0019 0.0049 0.0005
26 H -0.0328 -0.1224 0.0657
27 H 0.0885 -0.0126 0.1180
28 H -0.0145 -0.0588 -0.0403
29 H -0.0039 0.0226 -0.0696
30 H 0.0732 0.1366 0.0009
31 H 0.0005 0.0518 0.1461
32 H -0.0160 0.0092 0.0112
33 H 0.0028 0.0003 -0.0031
34 H 0.1202 -0.1907 -0.0370
35 H -0.0658 -0.0800 -0.2276
36 H -0.0040 -0.0108 -0.0022
37 H 0.1978 -0.3101 0.0087
38 H 0.0269 -0.1025 0.3654
39 H -0.1144 0.3200 0.1736
40 H 0.4071 0.2882 -0.0165
41 H 0.1418 -0.1504 -0.1301
42 H -0.0626 -0.1033 0.0639
43 H 0.0203 0.0135 0.1366
44 H -0.0026 0.0009 0.0002
45 H -0.0041 -0.0037 -0.0013
46 H -0.0080 0.0046 -0.0048
47 H -0.0001 0.0259 -0.0038
48 H 0.0017 -0.0003 -0.0038
49 H -0.0054 0.0335 -0.0089
Vibrational Mode 109
----------------------------------------------------
Harmonic frequency: 1493.83 cm**-1
Reduced mass: 1.0875 amu
Force constant: 1.4298 mdyne/A
IR intensity: 1.2702 km/mol
Normal mode:
X Y Z
1 O 0.0003 -0.0002 0.0004
2 O 0.0007 0.0005 -0.0009
3 O -0.0004 -0.0008 0.0001
4 C 0.0051 0.0090 0.0077
5 C -0.0008 -0.0074 0.0005
6 C -0.0009 -0.0008 0.0020
7 C -0.0006 0.0041 -0.0127
8 C -0.0009 0.0024 0.0112
9 C -0.0047 -0.0016 -0.0005
10 C 0.0005 0.0019 -0.0012
11 C 0.0221 0.0519 0.0416
12 C 0.0008 -0.0080 0.0051
13 C -0.0048 0.0153 0.0168
14 C 0.0025 -0.0052 0.0021
15 C 0.0053 -0.0127 0.0184
16 C -0.0127 -0.0114 0.0049
17 C 0.0018 0.0034 -0.0073
18 C -0.0015 0.0008 0.0003
19 C -0.0058 0.0041 -0.0038
20 C 0.0024 -0.0004 0.0001
21 C 0.0004 -0.0004 0.0001
22 C -0.0017 -0.0060 0.0011
23 C 0.0050 0.0052 -0.0001
24 H 0.0105 0.0325 0.0050
25 H -0.0022 0.0094 0.0017
26 H -0.0081 -0.0725 0.0269
27 H 0.0199 0.0116 0.0924
28 H -0.0265 -0.0852 -0.0590
29 H 0.0117 0.0288 -0.1064
30 H -0.2877 -0.5180 -0.0078
31 H 0.0151 -0.1902 -0.5544
32 H 0.0301 0.0996 0.0034
33 H -0.0443 0.0504 -0.0787
34 H 0.1077 -0.1509 -0.0350
35 H -0.0544 -0.0678 -0.1837
36 H 0.0282 0.0217 0.0023
37 H -0.0850 0.1651 -0.0004
38 H -0.0097 0.0598 -0.1801
39 H -0.0384 0.1131 0.0534
40 H 0.1535 0.1186 -0.0341
41 H 0.0663 -0.0825 -0.0807
42 H -0.0376 -0.0593 0.0373
43 H 0.0034 0.0122 0.0846
44 H -0.0026 -0.0002 -0.0007
45 H -0.0024 -0.0007 -0.0010
46 H -0.0004 0.0011 -0.0013
47 H 0.0016 -0.0071 0.0014
48 H 0.0038 -0.0017 -0.0046
49 H 0.0017 -0.0086 0.0025
Vibrational Mode 110
----------------------------------------------------
Harmonic frequency: 1496.95 cm**-1
Reduced mass: 1.0869 amu
Force constant: 1.4350 mdyne/A
IR intensity: 0.6510 km/mol
Normal mode:
X Y Z
1 O -0.0004 -0.0002 -0.0002
2 O -0.0014 -0.0018 0.0012
3 O -0.0002 0.0004 -0.0001
4 C 0.0030 -0.0045 -0.0002
5 C -0.0004 0.0049 -0.0029
6 C -0.0012 -0.0049 -0.0023
7 C 0.0020 -0.0023 0.0072
8 C -0.0044 -0.0070 -0.0236
9 C 0.0046 -0.0031 0.0043
10 C 0.0008 0.0014 0.0003
11 C 0.0102 0.0272 0.0202
12 C 0.0010 0.0425 -0.0314
13 C 0.0064 -0.0151 -0.0201
14 C -0.0075 -0.0008 -0.0010
15 C -0.0103 0.0237 -0.0192
16 C 0.0062 -0.0183 0.0054
17 C -0.0025 -0.0015 0.0076
18 C -0.0005 0.0001 0.0001
19 C 0.0024 -0.0016 0.0001
20 C 0.0006 -0.0009 0.0005
21 C 0.0002 0.0026 -0.0006
22 C 0.0025 0.0019 -0.0000
23 C -0.0028 -0.0026 0.0001
24 H -0.0427 0.0084 -0.0093
25 H 0.0030 0.0034 0.0005
26 H 0.0175 0.0497 -0.0329
27 H -0.0416 0.0082 -0.0502
28 H 0.0440 0.1752 0.1206
29 H 0.0104 -0.0621 0.1967
30 H -0.1319 -0.2381 -0.0030
31 H -0.0102 -0.0766 -0.2598
32 H -0.1762 -0.4154 0.0144
33 H 0.1770 -0.2045 0.3624
34 H -0.1359 0.1815 0.0453
35 H 0.0629 0.0832 0.2173
36 H 0.0264 0.0042 -0.0005
37 H 0.1274 -0.2151 0.0075
38 H 0.0206 -0.0610 0.2415
39 H -0.0209 0.1993 -0.0732
40 H 0.0780 0.0320 0.0517
41 H -0.1529 0.0134 -0.0609
42 H 0.0411 0.0588 -0.0382
43 H 0.0263 -0.0280 -0.0934
44 H 0.0012 0.0034 0.0025
45 H 0.0018 0.0010 0.0005
46 H 0.0001 -0.0008 -0.0006
47 H -0.0048 0.0028 -0.0006
48 H -0.0100 0.0047 0.0101
49 H -0.0017 0.0025 -0.0009
Vibrational Mode 111
----------------------------------------------------
Harmonic frequency: 1502.41 cm**-1
Reduced mass: 1.0932 amu
Force constant: 1.4538 mdyne/A
IR intensity: 0.2371 km/mol
Normal mode:
X Y Z
1 O -0.0001 0.0001 0.0002
2 O -0.0002 -0.0014 -0.0005
3 O 0.0001 -0.0013 0.0003
4 C -0.0014 -0.0014 -0.0015
5 C 0.0038 0.0036 -0.0015
6 C -0.0006 -0.0013 -0.0001
7 C -0.0004 -0.0010 0.0063
8 C -0.0007 -0.0040 -0.0118
9 C -0.0060 -0.0035 0.0047
10 C 0.0003 0.0005 -0.0027
11 C -0.0074 -0.0214 -0.0147
12 C 0.0005 0.0344 -0.0236
13 C -0.0039 0.0152 0.0116
14 C 0.0090 0.0017 0.0014
15 C 0.0191 -0.0414 0.0359
16 C -0.0126 -0.0195 0.0152
17 C 0.0002 0.0051 -0.0045
18 C -0.0020 0.0002 0.0002
19 C -0.0033 0.0046 -0.0015
20 C 0.0036 -0.0000 -0.0000
21 C -0.0025 -0.0021 -0.0000
22 C -0.0074 -0.0070 0.0002
23 C 0.0089 0.0077 0.0000
24 H -0.0356 -0.0038 -0.0078
25 H 0.0037 0.0052 0.0044
26 H 0.0300 0.0167 -0.0306
27 H -0.0096 -0.0043 -0.0384
28 H 0.0237 0.0952 0.0660
29 H -0.0078 -0.0302 0.1061
30 H 0.0988 0.1785 0.0028
31 H -0.0006 0.0589 0.1946
32 H -0.1507 -0.3045 0.0259
33 H 0.1359 -0.1539 0.2762
34 H 0.0849 -0.1118 -0.0305
35 H -0.0418 -0.0472 -0.1390
36 H -0.0166 -0.0166 0.0019
37 H -0.2356 0.4083 -0.0135
38 H -0.0376 0.1174 -0.4442
39 H -0.0464 0.2052 0.0099
40 H 0.2046 0.1627 -0.0655
41 H 0.0188 -0.1197 -0.1617
42 H -0.0212 -0.0380 0.0234
43 H 0.0365 -0.0098 0.0443
44 H -0.0021 0.0029 0.0032
45 H -0.0006 -0.0020 0.0001
46 H -0.0011 0.0022 -0.0017
47 H 0.0107 -0.0088 0.0027
48 H -0.0054 0.0031 0.0046
49 H 0.0046 -0.0107 0.0037
Vibrational Mode 112
----------------------------------------------------
Harmonic frequency: 1512.90 cm**-1
Reduced mass: 1.0754 amu
Force constant: 1.4503 mdyne/A
IR intensity: 2.7467 km/mol
Normal mode:
X Y Z
1 O 0.0000 0.0001 -0.0005
2 O -0.0001 0.0011 0.0008
3 O 0.0003 -0.0009 0.0003
4 C 0.0024 -0.0005 0.0004
5 C -0.0007 0.0009 0.0013
6 C -0.0011 -0.0001 -0.0030
7 C 0.0004 -0.0021 0.0107
8 C 0.0002 0.0021 0.0050
9 C 0.0027 -0.0142 -0.0008
10 C -0.0006 -0.0005 0.0036
11 C -0.0025 -0.0047 -0.0030
12 C -0.0014 -0.0308 0.0191
13 C 0.0091 -0.0254 -0.0255
14 C -0.0014 0.0036 -0.0002
15 C 0.0054 -0.0095 0.0081
16 C 0.0111 -0.0483 0.0102
17 C -0.0007 -0.0064 0.0069
18 C -0.0012 0.0028 0.0003
19 C 0.0029 0.0025 0.0000
20 C 0.0035 -0.0018 0.0010
21 C -0.0040 0.0005 -0.0010
22 C -0.0058 -0.0038 -0.0003
23 C 0.0055 0.0044 0.0001
24 H 0.0176 -0.0061 0.0043
25 H 0.0021 -0.0121 -0.0021
26 H 0.0438 0.0407 -0.0545
27 H -0.0280 0.0003 -0.0569
28 H -0.0082 -0.0463 -0.0317
29 H 0.0006 0.0135 -0.0468
30 H 0.0267 0.0419 0.0015
31 H 0.0015 0.0131 0.0468
32 H 0.1352 0.2584 -0.0286
33 H -0.1172 0.1303 -0.2439
34 H -0.1962 0.2142 0.0769
35 H 0.0801 0.0961 0.2800
36 H -0.0008 -0.0064 -0.0004
37 H -0.0664 0.0937 -0.0049
38 H -0.0114 0.0256 -0.1030
39 H -0.0712 0.5299 -0.1360
40 H 0.2539 0.1023 0.1904
41 H -0.3572 0.0096 -0.1741
42 H 0.0323 0.0609 -0.0370
43 H -0.0371 0.0047 -0.0774
44 H 0.0035 0.0028 -0.0048
45 H 0.0024 0.0017 0.0010
46 H -0.0052 0.0022 -0.0035
47 H 0.0059 -0.0044 0.0022
48 H 0.0033 -0.0021 -0.0023
49 H 0.0028 -0.0069 0.0026
Vibrational Mode 113
----------------------------------------------------
Harmonic frequency: 1515.31 cm**-1
Reduced mass: 1.0743 amu
Force constant: 1.4533 mdyne/A
IR intensity: 1.9855 km/mol
Normal mode:
X Y Z
1 O 0.0003 0.0006 0.0001
2 O 0.0006 0.0001 -0.0012
3 O -0.0004 -0.0003 0.0000
4 C 0.0018 -0.0042 -0.0003
5 C -0.0037 0.0004 0.0001
6 C -0.0020 0.0023 0.0050
7 C 0.0130 -0.0190 0.0271
8 C -0.0006 0.0003 -0.0020
9 C 0.0124 -0.0040 0.0009
10 C -0.0011 -0.0012 -0.0039
11 C -0.0008 0.0015 0.0012
12 C 0.0001 0.0032 0.0002
13 C -0.0086 0.0351 0.0334
14 C -0.0034 0.0025 -0.0009
15 C -0.0020 0.0080 -0.0079
16 C 0.0402 -0.0123 0.0036
17 C 0.0019 0.0052 -0.0084
18 C 0.0003 -0.0001 0.0004
19 C -0.0020 -0.0008 -0.0001
20 C -0.0013 -0.0011 0.0005
21 C 0.0005 0.0036 -0.0008
22 C 0.0016 -0.0005 0.0005
23 C -0.0002 -0.0001 0.0000
24 H 0.0115 -0.0032 0.0023
25 H -0.0009 0.0011 0.0093
26 H 0.0460 0.2427 -0.1155
27 H -0.1503 0.0191 -0.2134
28 H 0.0014 0.0127 0.0084
29 H 0.0009 -0.0057 0.0187
30 H 0.0044 -0.0023 0.0016
31 H -0.0068 0.0035 -0.0025
32 H -0.0149 -0.0054 0.0100
33 H -0.0014 0.0027 0.0100
34 H 0.2445 -0.3248 -0.0832
35 H -0.1169 -0.1455 -0.3771
36 H 0.0084 -0.0053 -0.0011
37 H 0.0323 -0.0870 0.0008
38 H 0.0046 -0.0254 0.0860
39 H 0.0378 0.1765 -0.2685
40 H -0.1736 -0.1974 0.2051
41 H -0.4661 0.1787 0.0066
42 H -0.0421 -0.0691 0.0438
43 H 0.0149 0.0094 0.0987
44 H 0.0090 0.0035 -0.0028
45 H 0.0006 -0.0024 0.0012
46 H 0.0014 -0.0026 0.0010
47 H -0.0021 -0.0002 -0.0003
48 H 0.0028 -0.0010 -0.0027
49 H -0.0007 -0.0016 0.0002
Vibrational Mode 114
----------------------------------------------------
Harmonic frequency: 1569.10 cm**-1
Reduced mass: 9.8051 amu
Force constant: 14.2234 mdyne/A
IR intensity: 1.6933 km/mol
Normal mode:
X Y Z
1 O 0.0000 0.0000 -0.0000
2 O -0.0000 0.0000 0.0000
3 O -0.0126 0.0069 -0.0025
4 C 0.0012 -0.0018 0.0001
5 C -0.0016 0.0100 0.0006
6 C -0.0000 0.0001 0.0000
7 C -0.0004 0.0005 -0.0000
8 C -0.0001 0.0002 -0.0001
9 C -0.0003 -0.0007 -0.0051
10 C -0.0001 0.0000 0.0001
11 C -0.0060 -0.0012 -0.0026
12 C -0.0004 -0.0021 0.0001
13 C -0.0000 -0.0010 -0.0010
14 C 0.1351 0.0568 0.0268
15 C 0.0044 -0.0153 0.0096
16 C -0.0007 -0.0046 -0.0042
17 C -0.0000 -0.0001 0.0001
18 C -0.0881 0.0016 0.0068
19 C -0.4232 -0.3511 -0.0219
20 C 0.1190 -0.1159 0.0430
21 C 0.1453 0.4883 -0.0978
22 C 0.3232 0.0789 0.0549
23 C -0.1640 -0.1632 0.0040
24 H -0.0024 -0.0034 -0.0005
25 H -0.0003 -0.0002 -0.0003
26 H 0.0017 -0.0040 -0.0002
27 H 0.0025 -0.0009 0.0007
28 H -0.0001 -0.0002 -0.0003
29 H 0.0006 -0.0002 0.0003
30 H 0.0079 0.0107 -0.0011
31 H 0.0063 -0.0020 0.0162
32 H 0.0026 0.0113 0.0004
33 H 0.0054 -0.0024 -0.0169
34 H -0.0083 0.0066 0.0034
35 H 0.0022 0.0029 0.0102
36 H 0.0364 -0.0705 -0.0059
37 H -0.0179 0.0328 0.0054
38 H 0.0043 0.0007 -0.0323
39 H -0.0178 0.0504 0.0415
40 H 0.0466 0.0260 0.0101
41 H 0.0055 -0.0126 -0.0168
42 H 0.0005 0.0008 -0.0006
43 H -0.0004 -0.0000 -0.0012
44 H -0.0887 -0.0109 0.0046
45 H -0.0000 -0.0000 -0.0000
46 H 0.1235 -0.1028 0.0169
47 H -0.3224 0.0941 -0.0943
48 H 0.0001 -0.0000 -0.0000
49 H -0.1052 0.1098 -0.0594
Vibrational Mode 115
----------------------------------------------------
Harmonic frequency: 1637.48 cm**-1
Reduced mass: 8.9585 amu
Force constant: 14.1527 mdyne/A
IR intensity: 8.8792 km/mol
Normal mode:
X Y Z
1 O -0.0000 0.0001 -0.0000
2 O -0.0000 0.0000 -0.0000
3 O 0.0080 0.0098 0.0006
4 C -0.0013 -0.0045 0.0009
5 C 0.0069 0.0130 -0.0060
6 C 0.0001 -0.0001 0.0000
7 C 0.0001 0.0004 -0.0002
8 C 0.0002 0.0007 -0.0001
9 C 0.0659 0.0332 -0.0134
10 C -0.0001 -0.0001 0.0000
11 C 0.0008 0.0007 0.0002
12 C -0.0008 -0.0001 0.0005
13 C -0.0003 0.0004 0.0003
14 C -0.0295 -0.0120 -0.0000
15 C 0.0019 0.0005 -0.0040
16 C -0.0033 0.0030 -0.0121
17 C 0.0000 -0.0001 0.0000
18 C -0.5792 -0.0817 0.0536
19 C 0.0818 0.0744 -0.0009
20 C 0.5831 -0.0331 0.0120
21 C -0.1154 -0.0488 -0.0060
22 C -0.0287 -0.0103 -0.0035
23 C 0.0101 0.0042 0.0008
24 H -0.0119 -0.0067 -0.0064
25 H 0.0001 0.0010 0.0001
26 H -0.0015 0.0009 0.0011
27 H 0.0015 -0.0010 -0.0025
28 H -0.0013 0.0002 -0.0002
29 H 0.0031 -0.0010 0.0021
30 H 0.0009 -0.0006 0.0004
31 H -0.0028 0.0023 -0.0010
32 H 0.0013 0.0018 -0.0008
33 H 0.0055 -0.0053 -0.0080
34 H 0.0033 -0.0023 -0.0015
35 H -0.0007 -0.0009 -0.0021
36 H -0.0248 0.0067 -0.0015
37 H 0.0085 -0.0033 -0.0022
38 H -0.0098 -0.0137 0.0139
39 H 0.0046 -0.0438 -0.0029
40 H -0.0199 -0.0221 0.0201
41 H 0.0123 0.0272 0.0404
42 H -0.0000 0.0003 -0.0001
43 H -0.0009 0.0003 -0.0001
44 H 0.0246 0.2987 -0.1610
45 H -0.0000 -0.0003 0.0001
46 H -0.0983 0.3317 -0.1755
47 H 0.0564 -0.0106 0.0176
48 H 0.0002 -0.0001 -0.0001
49 H 0.0142 0.0010 -0.0026
Vibrational Mode 116
----------------------------------------------------
Harmonic frequency: 2833.72 cm**-1
Reduced mass: 1.0719 amu
Force constant: 5.0713 mdyne/A
IR intensity: 41.9952 km/mol
Normal mode:
X Y Z
1 O -0.0000 0.0000 0.0000
2 O -0.0000 -0.0000 0.0000
3 O -0.0001 0.0001 -0.0001
4 C 0.0001 -0.0001 0.0001
5 C -0.0008 0.0001 0.0044
6 C -0.0001 -0.0000 0.0001
7 C -0.0000 -0.0001 0.0000
8 C 0.0000 -0.0000 0.0001
9 C 0.0004 -0.0008 -0.0032
10 C -0.0000 -0.0000 0.0000
11 C -0.0008 -0.0007 0.0019
12 C -0.0001 0.0000 0.0001
13 C 0.0000 0.0001 0.0000
14 C -0.0001 -0.0013 -0.0758
15 C -0.0006 0.0017 -0.0008
16 C 0.0005 -0.0003 0.0004
17 C 0.0000 0.0000 0.0001
18 C -0.0004 -0.0003 0.0001
19 C -0.0034 -0.0004 -0.0027
20 C 0.0006 -0.0002 0.0002
21 C 0.0002 0.0011 -0.0001
22 C 0.0008 -0.0004 0.0001
23 C -0.0001 -0.0003 0.0001
24 H 0.0093 0.0005 -0.0529
25 H 0.0010 0.0001 -0.0014
26 H -0.0007 -0.0002 -0.0001
27 H 0.0004 0.0014 -0.0000
28 H 0.0001 0.0006 -0.0010
29 H -0.0001 -0.0002 -0.0001
30 H 0.0048 0.0001 -0.0149
31 H 0.0040 0.0077 -0.0013
32 H 0.0009 -0.0001 0.0013
33 H -0.0006 -0.0002 -0.0003
34 H -0.0006 -0.0000 -0.0005
35 H 0.0002 -0.0003 0.0003
36 H 0.0229 0.0216 0.9945
37 H 0.0023 0.0046 -0.0249
38 H 0.0094 -0.0123 -0.0033
39 H -0.0031 -0.0001 -0.0002
40 H -0.0001 -0.0005 -0.0017
41 H 0.0002 0.0017 -0.0001
42 H -0.0005 -0.0008 -0.0017
43 H 0.0001 0.0002 0.0000
44 H 0.0009 -0.0022 -0.0000
45 H -0.0000 -0.0000 -0.0001
46 H -0.0010 -0.0022 0.0006
47 H 0.0001 -0.0007 0.0001
48 H 0.0000 0.0001 -0.0001
49 H -0.0013 0.0004 -0.0002
Vibrational Mode 117
----------------------------------------------------
Harmonic frequency: 2884.04 cm**-1
Reduced mass: 1.0745 amu
Force constant: 5.2657 mdyne/A
IR intensity: 40.9375 km/mol
Normal mode:
X Y Z
1 O 0.0000 -0.0000 -0.0001
2 O 0.0001 -0.0000 -0.0002
3 O -0.0000 -0.0000 -0.0000
4 C -0.0010 -0.0009 0.0030
5 C -0.0100 -0.0019 0.0764
6 C 0.0011 0.0000 -0.0014
7 C -0.0001 -0.0006 -0.0005
8 C 0.0005 0.0012 -0.0014
9 C 0.0010 0.0002 0.0034
10 C -0.0001 0.0000 -0.0001
11 C 0.0007 0.0008 -0.0028
12 C -0.0046 0.0009 -0.0030
13 C -0.0000 0.0002 -0.0009
14 C -0.0002 0.0001 0.0037
15 C -0.0000 0.0001 -0.0004
16 C 0.0006 0.0001 -0.0005
17 C -0.0014 -0.0017 -0.0033
18 C -0.0005 0.0004 -0.0005
19 C 0.0003 0.0000 0.0001
20 C -0.0000 0.0000 -0.0000
21 C -0.0001 -0.0001 0.0000
22 C -0.0001 0.0000 -0.0000
23 C -0.0000 0.0000 -0.0000
24 H 0.1210 0.0266 -0.9825
25 H -0.0134 -0.0008 0.0171
26 H 0.0022 0.0010 0.0015
27 H 0.0001 0.0028 0.0006
28 H -0.0041 -0.0112 0.0135
29 H -0.0011 -0.0025 -0.0021
30 H -0.0035 -0.0007 0.0302
31 H -0.0049 -0.0096 0.0016
32 H 0.0449 -0.0131 0.0601
33 H 0.0016 0.0070 -0.0006
34 H 0.0036 0.0006 0.0042
35 H -0.0016 0.0007 0.0004
36 H 0.0006 -0.0027 -0.0531
37 H -0.0012 0.0004 0.0073
38 H 0.0012 -0.0018 -0.0011
39 H -0.0008 0.0002 0.0011
40 H -0.0022 0.0028 0.0005
41 H -0.0017 -0.0037 0.0017
42 H 0.0146 0.0193 0.0451
43 H 0.0003 0.0022 -0.0017
44 H 0.0056 -0.0054 0.0027
45 H -0.0001 0.0003 0.0007
46 H 0.0006 0.0013 -0.0001
47 H -0.0000 0.0001 0.0000
48 H 0.0002 -0.0004 0.0003
49 H 0.0000 -0.0000 0.0000
Vibrational Mode 118
----------------------------------------------------
Harmonic frequency: 2891.29 cm**-1
Reduced mass: 1.0721 amu
Force constant: 5.2803 mdyne/A
IR intensity: 59.8593 km/mol
Normal mode:
X Y Z
1 O 0.0002 0.0001 0.0003
2 O 0.0023 -0.0009 -0.0031
3 O -0.0000 -0.0000 0.0000
4 C 0.0000 0.0000 -0.0001
5 C 0.0005 0.0001 -0.0039
6 C -0.0014 0.0003 0.0021
7 C 0.0001 0.0001 0.0002
8 C 0.0002 -0.0005 0.0018
9 C -0.0000 -0.0000 -0.0002
10 C -0.0021 -0.0011 -0.0029
11 C -0.0000 0.0000 0.0005
12 C 0.0001 0.0003 -0.0002
13 C -0.0002 0.0004 0.0003
14 C 0.0000 -0.0000 -0.0003
15 C -0.0000 0.0001 0.0001
16 C -0.0001 -0.0000 0.0000
17 C -0.0259 -0.0312 -0.0642
18 C 0.0000 -0.0000 0.0000
19 C -0.0000 -0.0000 -0.0000
20 C -0.0000 -0.0000 0.0000
21 C 0.0000 0.0000 -0.0000
22 C 0.0000 0.0000 -0.0000
23 C -0.0000 0.0000 -0.0000
24 H -0.0063 -0.0012 0.0496
25 H 0.0183 0.0008 -0.0233
26 H -0.0021 -0.0004 -0.0016
27 H -0.0005 -0.0015 0.0002
28 H -0.0003 0.0138 -0.0173
29 H -0.0025 -0.0063 -0.0006
30 H 0.0006 -0.0000 -0.0056
31 H -0.0002 -0.0002 0.0003
32 H 0.0012 -0.0009 0.0013
33 H -0.0022 -0.0033 -0.0006
34 H -0.0028 -0.0002 -0.0040
35 H 0.0057 -0.0037 0.0015
36 H -0.0000 0.0002 0.0044
37 H 0.0002 -0.0000 -0.0008
38 H 0.0006 -0.0008 -0.0002
39 H 0.0005 0.0001 0.0001
40 H 0.0005 -0.0005 -0.0001
41 H 0.0003 0.0005 -0.0002
42 H 0.2855 0.3756 0.8749
43 H 0.0045 0.0203 -0.0396
44 H -0.0003 0.0004 -0.0003
45 H -0.0002 -0.0008 -0.0014
46 H 0.0001 0.0001 -0.0001
47 H -0.0000 -0.0001 0.0000
48 H 0.0033 -0.0027 0.0045
49 H 0.0000 -0.0000 0.0000
Vibrational Mode 119
----------------------------------------------------
Harmonic frequency: 2925.13 cm**-1
Reduced mass: 1.0756 amu
Force constant: 5.4222 mdyne/A
IR intensity: 75.6492 km/mol
Normal mode:
X Y Z
1 O -0.0002 -0.0002 0.0003
2 O -0.0001 -0.0001 0.0002
3 O 0.0000 0.0000 0.0000
4 C -0.0001 -0.0003 0.0003
5 C 0.0002 -0.0000 -0.0016
6 C 0.0475 0.0027 -0.0619
7 C -0.0004 -0.0036 -0.0003
8 C -0.0002 -0.0005 0.0008
9 C -0.0001 -0.0000 -0.0001
10 C 0.0018 0.0003 -0.0019
11 C -0.0001 0.0001 0.0010
12 C 0.0001 -0.0000 0.0012
13 C 0.0012 0.0035 0.0021
14 C 0.0000 -0.0000 -0.0002
15 C 0.0001 -0.0001 -0.0001
16 C -0.0000 0.0000 -0.0000
17 C -0.0007 -0.0012 -0.0020
18 C 0.0000 -0.0000 0.0000
19 C -0.0000 0.0000 -0.0000
20 C 0.0000 0.0000 -0.0000
21 C -0.0000 -0.0000 -0.0000
22 C 0.0000 -0.0000 0.0000
23 C 0.0000 -0.0000 0.0000
24 H -0.0028 -0.0005 0.0214
25 H -0.6034 -0.0385 0.7855
26 H -0.0078 -0.0064 -0.0083
27 H 0.0224 0.0533 -0.0080
28 H 0.0012 0.0066 -0.0093
29 H 0.0003 -0.0011 -0.0002
30 H 0.0020 -0.0006 -0.0135
31 H -0.0002 0.0003 0.0006
32 H -0.0062 0.0015 -0.0081
33 H 0.0022 0.0019 -0.0001
34 H -0.0328 -0.0055 -0.0516
35 H 0.0362 -0.0306 0.0059
36 H -0.0001 0.0001 0.0026
37 H -0.0000 -0.0000 0.0007
38 H -0.0013 0.0019 0.0007
39 H 0.0006 0.0001 0.0002
40 H 0.0001 0.0002 -0.0004
41 H 0.0003 -0.0005 -0.0001
42 H 0.0079 0.0106 0.0241
43 H 0.0025 0.0037 -0.0019
44 H -0.0004 0.0002 -0.0001
45 H -0.0047 -0.0029 -0.0002
46 H -0.0003 -0.0006 0.0002
47 H 0.0000 0.0002 -0.0000
48 H -0.0004 0.0003 -0.0010
49 H -0.0002 0.0001 -0.0001
Vibrational Mode 120
----------------------------------------------------
Harmonic frequency: 2954.30 cm**-1
Reduced mass: 1.0875 amu
Force constant: 5.5925 mdyne/A
IR intensity: 34.6790 km/mol
Normal mode:
X Y Z
1 O 0.0000 0.0000 -0.0001
2 O 0.0000 0.0000 -0.0000
3 O -0.0000 -0.0000 -0.0000
4 C -0.0012 -0.0006 0.0027
5 C -0.0002 -0.0001 0.0021
6 C -0.0003 0.0001 0.0005
7 C 0.0017 0.0047 -0.0010
8 C 0.0001 -0.0002 -0.0024
9 C 0.0000 0.0001 0.0003
10 C -0.0000 -0.0000 0.0000
11 C -0.0221 -0.0210 0.0779
12 C -0.0009 -0.0001 -0.0009
13 C -0.0006 0.0000 -0.0007
14 C -0.0001 -0.0002 0.0004
15 C 0.0055 -0.0078 -0.0092
16 C -0.0000 -0.0002 0.0000
17 C 0.0001 0.0001 0.0002
18 C -0.0000 0.0000 -0.0000
19 C 0.0001 -0.0000 0.0000
20 C -0.0000 -0.0000 0.0000
21 C -0.0000 -0.0000 -0.0000
22 C -0.0000 0.0001 -0.0000
23 C -0.0000 0.0000 -0.0000
24 H 0.0037 0.0029 -0.0299
25 H 0.0044 0.0005 -0.0064
26 H 0.0014 0.0019 0.0002
27 H -0.0208 -0.0558 0.0081
28 H -0.0038 -0.0162 0.0218
29 H 0.0032 0.0192 0.0048
30 H 0.1135 -0.0388 -0.9088
31 H 0.1623 0.2960 -0.0700
32 H 0.0076 -0.0027 0.0107
33 H 0.0027 0.0039 0.0004
34 H 0.0050 0.0013 0.0082
35 H 0.0020 -0.0018 -0.0003
36 H 0.0021 0.0021 -0.0157
37 H -0.0061 -0.0032 0.1200
38 H -0.0616 0.0909 0.0268
39 H 0.0007 0.0001 0.0001
40 H -0.0008 0.0009 0.0002
41 H 0.0002 0.0008 -0.0011
42 H -0.0009 -0.0011 -0.0026
43 H -0.0002 -0.0003 0.0002
44 H 0.0003 -0.0005 0.0003
45 H 0.0001 0.0001 0.0005
46 H 0.0002 0.0005 -0.0002
47 H -0.0001 -0.0006 0.0002
48 H 0.0001 -0.0001 0.0001
49 H 0.0001 -0.0001 0.0000
Vibrational Mode 121
----------------------------------------------------
Harmonic frequency: 2962.50 cm**-1
Reduced mass: 1.0911 amu
Force constant: 5.6422 mdyne/A
IR intensity: 6.8416 km/mol
Normal mode:
X Y Z
1 O -0.0000 -0.0001 -0.0000
2 O 0.0000 -0.0000 -0.0000
3 O -0.0000 -0.0000 -0.0000
4 C 0.0000 -0.0000 0.0001
5 C 0.0007 0.0001 0.0030
6 C -0.0009 0.0001 -0.0029
7 C 0.0020 0.0026 0.0006
8 C 0.0002 0.0014 -0.0010
9 C 0.0000 -0.0001 0.0000
10 C -0.0000 0.0001 0.0002
11 C -0.0003 -0.0006 -0.0002
12 C 0.0298 0.0109 0.0307
13 C -0.0538 0.0175 -0.0486
14 C 0.0000 0.0001 0.0001
15 C -0.0006 0.0008 0.0008
16 C -0.0014 0.0005 0.0001
17 C 0.0001 0.0000 -0.0003
18 C 0.0003 -0.0004 0.0001
19 C 0.0000 0.0000 0.0000
20 C -0.0000 0.0000 0.0000
21 C -0.0000 0.0000 0.0000
22 C -0.0000 -0.0000 0.0000
23 C -0.0000 -0.0000 0.0000
24 H 0.0030 0.0011 -0.0310
25 H -0.0120 -0.0012 0.0165
26 H -0.0096 -0.0045 -0.0117
27 H -0.0106 -0.0265 0.0056
28 H -0.0019 -0.0097 0.0140
29 H -0.0014 -0.0061 -0.0026
30 H -0.0009 -0.0002 0.0053
31 H 0.0043 0.0076 -0.0031
32 H -0.2440 0.0888 -0.3600
33 H -0.1445 -0.2175 -0.0341
34 H 0.3564 0.1109 0.6120
35 H 0.3244 -0.3218 0.0035
36 H 0.0000 -0.0001 -0.0011
37 H 0.0004 0.0003 -0.0059
38 H 0.0075 -0.0110 -0.0036
39 H 0.0089 0.0021 0.0023
40 H 0.0051 -0.0083 -0.0023
41 H 0.0000 0.0005 0.0001
42 H 0.0007 0.0008 0.0024
43 H 0.0009 -0.0010 0.0001
44 H -0.0020 0.0034 -0.0020
45 H -0.0004 0.0004 0.0002
46 H -0.0001 -0.0002 0.0000
47 H 0.0000 0.0003 -0.0001
48 H 0.0002 -0.0000 0.0000
49 H -0.0000 -0.0000 -0.0000
Vibrational Mode 122
----------------------------------------------------
Harmonic frequency: 2971.26 cm**-1
Reduced mass: 1.0699 amu
Force constant: 5.5652 mdyne/A
IR intensity: 17.1856 km/mol
Normal mode:
X Y Z
1 O -0.0000 -0.0000 0.0000
2 O -0.0000 0.0000 0.0000
3 O -0.0001 -0.0001 0.0000
4 C -0.0002 -0.0017 -0.0003
5 C 0.0002 -0.0000 -0.0002
6 C 0.0009 0.0005 -0.0010
7 C 0.0062 0.0154 -0.0022
8 C 0.0006 0.0033 0.0004
9 C 0.0002 -0.0001 -0.0001
10 C 0.0001 0.0001 -0.0000
11 C -0.0245 -0.0443 0.0026
12 C -0.0016 -0.0009 -0.0013
13 C 0.0005 0.0000 0.0009
14 C -0.0007 0.0016 0.0016
15 C -0.0282 0.0372 0.0239
16 C 0.0006 0.0001 -0.0003
17 C -0.0001 -0.0002 -0.0000
18 C -0.0000 0.0000 0.0000
19 C 0.0001 -0.0000 0.0000
20 C -0.0001 -0.0000 -0.0000
21 C 0.0000 0.0000 -0.0000
22 C -0.0001 -0.0005 0.0001
23 C -0.0000 0.0001 -0.0000
24 H -0.0003 0.0005 0.0006
25 H -0.0096 -0.0006 0.0124
26 H -0.0001 0.0065 -0.0052
27 H -0.0765 -0.1955 0.0317
28 H -0.0002 -0.0020 0.0058
29 H -0.0058 -0.0371 -0.0096
30 H -0.0375 -0.0175 0.1961
31 H 0.3311 0.5827 -0.2193
32 H 0.0095 -0.0039 0.0143
33 H 0.0100 0.0139 0.0027
34 H -0.0073 -0.0022 -0.0125
35 H -0.0007 0.0015 0.0003
36 H -0.0003 -0.0005 -0.0155
37 H -0.0020 0.0193 -0.1198
38 H 0.3422 -0.4970 -0.1732
39 H -0.0024 -0.0003 -0.0009
40 H -0.0029 0.0043 0.0012
41 H -0.0019 -0.0052 0.0022
42 H 0.0001 0.0001 0.0004
43 H 0.0010 0.0018 -0.0002
44 H 0.0002 0.0001 0.0001
45 H 0.0000 -0.0001 -0.0003
46 H 0.0005 0.0006 -0.0003
47 H 0.0005 0.0040 -0.0011
48 H 0.0001 -0.0000 -0.0000
49 H 0.0007 -0.0003 0.0003
Vibrational Mode 123
----------------------------------------------------
Harmonic frequency: 2976.75 cm**-1
Reduced mass: 1.0975 amu
Force constant: 5.7299 mdyne/A
IR intensity: 59.9357 km/mol
Normal mode:
X Y Z
1 O 0.0000 -0.0001 0.0001
2 O -0.0001 -0.0000 0.0001
3 O 0.0000 -0.0000 0.0000
4 C 0.0004 0.0007 -0.0004
5 C -0.0010 -0.0010 -0.0047
6 C -0.0002 0.0010 -0.0018
7 C 0.0081 0.0167 -0.0010
8 C -0.0015 -0.0083 0.0053
9 C -0.0000 0.0001 -0.0001
10 C 0.0000 -0.0000 0.0001
11 C 0.0035 0.0067 -0.0010
12 C -0.0514 -0.0234 -0.0474
13 C -0.0358 0.0156 -0.0250
14 C -0.0000 -0.0000 -0.0001
15 C -0.0009 0.0014 0.0021
16 C -0.0012 0.0011 0.0003
17 C -0.0016 -0.0030 0.0008
18 C -0.0006 0.0009 -0.0002
19 C 0.0000 0.0000 0.0000
20 C -0.0000 -0.0001 0.0000
21 C -0.0000 0.0000 -0.0000
22 C -0.0000 -0.0000 0.0000
23 C -0.0000 0.0000 -0.0000
24 H -0.0053 -0.0010 0.0500
25 H -0.0110 -0.0015 0.0144
26 H -0.0159 -0.0002 -0.0213
27 H -0.0818 -0.2067 0.0363
28 H 0.0086 0.0554 -0.0796
29 H 0.0098 0.0450 0.0165
30 H 0.0041 0.0027 -0.0184
31 H -0.0487 -0.0868 0.0317
32 H 0.3407 -0.1315 0.4988
33 H 0.2952 0.4304 0.0795
34 H 0.1623 0.0572 0.2799
35 H 0.2716 -0.2613 0.0130
36 H -0.0002 0.0001 0.0024
37 H 0.0021 0.0001 -0.0213
38 H 0.0112 -0.0161 -0.0047
39 H 0.0036 0.0015 0.0015
40 H 0.0111 -0.0140 -0.0029
41 H -0.0002 0.0008 0.0003
42 H -0.0027 -0.0045 -0.0050
43 H 0.0219 0.0385 -0.0039
44 H 0.0043 -0.0072 0.0041
45 H -0.0006 0.0005 -0.0003
46 H 0.0008 0.0015 -0.0007
47 H 0.0000 0.0001 -0.0000
48 H 0.0002 -0.0003 0.0000
49 H 0.0001 -0.0001 0.0001
Vibrational Mode 124
----------------------------------------------------
Harmonic frequency: 2977.67 cm**-1
Reduced mass: 1.0751 amu
Force constant: 5.6165 mdyne/A
IR intensity: 40.3301 km/mol
Normal mode:
X Y Z
1 O 0.0000 -0.0001 0.0001
2 O 0.0000 -0.0000 0.0000
3 O 0.0000 0.0000 -0.0000
4 C 0.0005 0.0003 -0.0006
5 C 0.0001 -0.0001 -0.0000
6 C 0.0019 0.0011 -0.0018
7 C 0.0161 0.0363 -0.0039
8 C 0.0002 0.0009 0.0014
9 C -0.0002 0.0001 0.0001
10 C 0.0000 0.0002 -0.0001
11 C -0.0108 -0.0276 -0.0133
12 C 0.0023 0.0001 0.0027
13 C 0.0024 -0.0012 0.0019
14 C 0.0007 -0.0012 -0.0020
15 C 0.0291 -0.0418 -0.0288
16 C 0.0001 -0.0001 0.0001
17 C -0.0000 0.0001 -0.0002
18 C 0.0001 -0.0001 -0.0000
19 C -0.0001 -0.0001 0.0000
20 C 0.0000 -0.0000 0.0000
21 C 0.0000 0.0001 -0.0000
22 C 0.0001 0.0005 -0.0001
23 C -0.0000 -0.0001 0.0000
24 H 0.0002 0.0003 -0.0009
25 H -0.0183 -0.0013 0.0234
26 H -0.0173 0.0095 -0.0283
27 H -0.1819 -0.4612 0.0784
28 H 0.0017 0.0090 -0.0113
29 H -0.0029 -0.0206 -0.0051
30 H -0.0458 -0.0042 0.2936
31 H 0.1920 0.3344 -0.1330
32 H -0.0222 0.0076 -0.0318
33 H -0.0062 -0.0102 -0.0010
34 H -0.0132 -0.0048 -0.0225
35 H -0.0186 0.0189 -0.0010
36 H 0.0002 0.0003 0.0157
37 H -0.0025 -0.0191 0.1638
38 H -0.3683 0.5333 0.1841
39 H -0.0022 -0.0005 -0.0003
40 H 0.0006 -0.0011 -0.0002
41 H 0.0007 0.0020 -0.0001
42 H 0.0008 0.0008 0.0020
43 H -0.0006 -0.0011 0.0000
44 H -0.0006 0.0004 -0.0003
45 H -0.0006 -0.0003 -0.0008
46 H 0.0000 0.0002 -0.0001
47 H -0.0006 -0.0048 0.0012
48 H -0.0001 0.0002 -0.0001
49 H -0.0005 0.0003 -0.0002
Vibrational Mode 125
----------------------------------------------------
Harmonic frequency: 2979.68 cm**-1
Reduced mass: 1.0740 amu
Force constant: 5.6181 mdyne/A
IR intensity: 86.4766 km/mol
Normal mode:
X Y Z
1 O -0.0000 0.0002 -0.0002
2 O -0.0000 0.0000 -0.0000
3 O 0.0000 0.0000 0.0000
4 C -0.0012 -0.0026 0.0004
5 C 0.0001 0.0002 -0.0013
6 C -0.0030 -0.0016 0.0024
7 C -0.0241 -0.0565 0.0074
8 C 0.0018 0.0090 -0.0001
9 C -0.0001 0.0000 0.0000
10 C -0.0001 -0.0000 0.0002
11 C -0.0135 -0.0283 -0.0026
12 C -0.0123 -0.0039 -0.0123
13 C -0.0108 0.0057 -0.0070
14 C 0.0002 -0.0004 -0.0007
15 C 0.0109 -0.0162 -0.0132
16 C -0.0013 -0.0003 0.0012
17 C -0.0005 -0.0008 0.0001
18 C -0.0002 0.0003 -0.0001
19 C -0.0000 -0.0001 0.0000
20 C -0.0000 -0.0001 0.0001
21 C 0.0000 0.0001 -0.0000
22 C 0.0001 0.0002 -0.0000
23 C -0.0000 0.0000 -0.0000
24 H -0.0022 -0.0012 0.0160
25 H 0.0266 0.0019 -0.0331
26 H 0.0124 -0.0209 0.0304
27 H 0.2875 0.7255 -0.1241
28 H -0.0019 -0.0153 0.0284
29 H -0.0189 -0.0941 -0.0261
30 H -0.0289 -0.0084 0.1649
31 H 0.2032 0.3600 -0.1352
32 H 0.0930 -0.0342 0.1352
33 H 0.0573 0.0852 0.0140
34 H 0.0445 0.0173 0.0782
35 H 0.0911 -0.0885 0.0054
36 H 0.0003 0.0004 0.0040
37 H -0.0053 -0.0071 0.0935
38 H -0.1392 0.2017 0.0680
39 H -0.0019 -0.0002 0.0006
40 H 0.0101 -0.0136 -0.0032
41 H 0.0063 0.0170 -0.0100
42 H -0.0003 -0.0004 0.0001
43 H 0.0049 0.0092 -0.0011
44 H 0.0015 -0.0023 0.0011
45 H 0.0008 0.0001 0.0008
46 H 0.0007 0.0014 -0.0006
47 H -0.0004 -0.0026 0.0006
48 H 0.0003 -0.0000 0.0001
49 H 0.0000 0.0001 -0.0000
Vibrational Mode 126
----------------------------------------------------
Harmonic frequency: 2986.27 cm**-1
Reduced mass: 1.0519 amu
Force constant: 5.5269 mdyne/A
IR intensity: 44.2239 km/mol
Normal mode:
X Y Z
1 O -0.0001 -0.0001 -0.0000
2 O 0.0000 0.0001 0.0001
3 O 0.0000 0.0000 0.0000
4 C -0.0001 -0.0002 0.0001
5 C -0.0002 0.0008 -0.0021
6 C 0.0034 -0.0017 -0.0051
7 C -0.0000 -0.0006 0.0009
8 C -0.0004 -0.0025 0.0040
9 C 0.0001 0.0000 -0.0001
10 C 0.0002 -0.0000 0.0002
11 C -0.0003 -0.0006 -0.0003
12 C -0.0038 0.0128 -0.0154
13 C 0.0188 -0.0441 -0.0348
14 C -0.0000 0.0000 -0.0001
15 C 0.0001 -0.0002 0.0002
16 C -0.0006 0.0003 -0.0002
17 C 0.0004 0.0007 -0.0005
18 C 0.0002 -0.0003 0.0001
19 C -0.0000 0.0000 -0.0000
20 C 0.0000 0.0001 -0.0000
21 C -0.0000 -0.0000 -0.0000
22 C 0.0000 -0.0000 0.0000
23 C 0.0000 -0.0000 0.0000
24 H -0.0021 -0.0006 0.0240
25 H -0.0428 -0.0038 0.0549
26 H -0.0075 -0.0037 -0.0078
27 H 0.0059 0.0116 -0.0019
28 H 0.0054 0.0353 -0.0490
29 H -0.0009 -0.0050 0.0012
30 H -0.0010 -0.0000 0.0068
31 H 0.0048 0.0088 -0.0033
32 H 0.1550 -0.0424 0.2152
33 H -0.0969 -0.1249 -0.0393
34 H 0.3169 0.0593 0.4892
35 H -0.5439 0.4939 -0.0657
36 H -0.0001 0.0001 0.0016
37 H 0.0003 -0.0002 -0.0034
38 H -0.0016 0.0024 0.0010
39 H 0.0070 0.0016 0.0016
40 H 0.0007 -0.0018 0.0004
41 H -0.0017 -0.0032 0.0023
42 H 0.0023 0.0032 0.0057
43 H -0.0075 -0.0111 0.0021
44 H -0.0022 0.0025 -0.0019
45 H -0.0006 -0.0003 0.0004
46 H -0.0005 -0.0009 0.0004
47 H 0.0000 0.0001 -0.0000
48 H -0.0000 -0.0003 -0.0004
49 H -0.0001 0.0000 -0.0000
Vibrational Mode 127
----------------------------------------------------
Harmonic frequency: 2996.28 cm**-1
Reduced mass: 1.0733 amu
Force constant: 5.6772 mdyne/A
IR intensity: 4.4966 km/mol
Normal mode:
X Y Z
1 O -0.0001 0.0003 0.0002
2 O 0.0000 -0.0000 -0.0000
3 O -0.0000 -0.0000 -0.0000
4 C -0.0008 -0.0017 0.0006
5 C -0.0001 0.0014 -0.0013
6 C -0.0008 -0.0000 0.0011
7 C -0.0005 -0.0022 0.0007
8 C -0.0116 -0.0576 0.0143
9 C 0.0002 0.0001 0.0001
10 C -0.0001 -0.0016 0.0000
11 C -0.0014 -0.0031 -0.0004
12 C 0.0103 0.0416 -0.0132
13 C -0.0065 0.0128 0.0056
14 C -0.0000 0.0000 -0.0000
15 C 0.0003 -0.0004 -0.0012
16 C 0.0008 -0.0006 0.0004
17 C 0.0008 0.0016 0.0004
18 C 0.0008 -0.0010 0.0003
19 C 0.0000 0.0000 0.0000
20 C 0.0000 0.0000 -0.0000
21 C 0.0001 0.0000 0.0000
22 C 0.0000 0.0000 -0.0000
23 C -0.0000 0.0000 -0.0000
24 H 0.0006 0.0010 0.0120
25 H 0.0102 0.0014 -0.0132
26 H -0.0039 -0.0022 -0.0028
27 H 0.0115 0.0301 -0.0060
28 H 0.0292 0.2096 -0.3288
29 H 0.1122 0.5034 0.1559
30 H -0.0036 -0.0010 0.0208
31 H 0.0224 0.0420 -0.0155
32 H 0.2156 -0.0458 0.2932
33 H -0.3508 -0.4666 -0.1235
34 H -0.0622 -0.0102 -0.0957
35 H 0.1507 -0.1363 0.0165
36 H 0.0001 -0.0000 -0.0006
37 H -0.0013 -0.0001 0.0136
38 H -0.0028 0.0041 0.0009
39 H -0.0099 -0.0024 -0.0024
40 H -0.0023 0.0027 0.0005
41 H 0.0029 0.0056 -0.0034
42 H -0.0032 -0.0036 -0.0093
43 H -0.0101 -0.0165 0.0037
44 H -0.0072 0.0092 -0.0057
45 H 0.0016 -0.0011 -0.0030
46 H -0.0006 -0.0012 0.0005
47 H -0.0000 -0.0003 0.0001
48 H 0.0003 0.0006 -0.0000
49 H 0.0002 -0.0001 0.0000
Vibrational Mode 128
----------------------------------------------------
Harmonic frequency: 2999.40 cm**-1
Reduced mass: 1.0753 amu
Force constant: 5.6994 mdyne/A
IR intensity: 72.5320 km/mol
Normal mode:
X Y Z
1 O -0.0001 0.0003 0.0002
2 O 0.0001 0.0001 -0.0001
3 O 0.0000 0.0000 0.0000
4 C -0.0006 -0.0018 0.0006
5 C -0.0000 -0.0011 0.0028
6 C 0.0001 -0.0004 0.0001
7 C -0.0027 -0.0065 0.0010
8 C -0.0122 -0.0609 0.0157
9 C -0.0001 -0.0002 0.0000
10 C -0.0000 -0.0018 0.0002
11 C -0.0019 -0.0039 -0.0002
12 C -0.0040 -0.0370 0.0181
13 C 0.0072 -0.0107 -0.0022
14 C 0.0001 0.0000 -0.0000
15 C 0.0002 0.0000 -0.0035
16 C -0.0010 0.0004 -0.0001
17 C 0.0022 0.0041 -0.0009
18 C -0.0009 0.0011 -0.0004
19 C -0.0000 -0.0000 -0.0000
20 C -0.0000 -0.0001 0.0000
21 C -0.0001 -0.0000 -0.0000
22 C -0.0000 0.0000 -0.0000
23 C -0.0000 0.0000 -0.0000
24 H 0.0039 0.0009 -0.0365
25 H 0.0011 -0.0003 -0.0018
26 H 0.0014 -0.0018 0.0040
27 H 0.0330 0.0836 -0.0156
28 H 0.0310 0.2286 -0.3558
29 H 0.1182 0.5297 0.1644
30 H -0.0041 -0.0013 0.0219
31 H 0.0287 0.0534 -0.0195
32 H -0.2449 0.0602 -0.3385
33 H 0.2999 0.3955 0.1081
34 H 0.0357 0.0043 0.0534
35 H -0.1315 0.1198 -0.0130
36 H 0.0002 -0.0000 -0.0008
37 H -0.0048 0.0006 0.0457
38 H 0.0012 -0.0014 -0.0025
39 H 0.0095 0.0024 0.0024
40 H 0.0037 -0.0049 -0.0011
41 H -0.0013 -0.0010 0.0004
42 H 0.0018 0.0036 0.0020
43 H -0.0291 -0.0517 0.0065
44 H 0.0087 -0.0106 0.0061
45 H 0.0018 -0.0010 -0.0023
46 H 0.0008 0.0015 -0.0006
47 H -0.0000 -0.0001 0.0000
48 H 0.0003 -0.0003 -0.0001
49 H -0.0001 0.0001 -0.0000
Vibrational Mode 129
----------------------------------------------------
Harmonic frequency: 3007.88 cm**-1
Reduced mass: 1.0546 amu
Force constant: 5.6215 mdyne/A
IR intensity: 10.1471 km/mol
Normal mode:
X Y Z
1 O 0.0001 -0.0001 -0.0003
2 O 0.0000 0.0001 -0.0000
3 O -0.0000 -0.0000 0.0000
4 C 0.0003 0.0003 0.0012
5 C -0.0002 -0.0001 0.0006
6 C -0.0005 -0.0000 0.0005
7 C 0.0009 0.0011 0.0001
8 C