WebMO Job Summary

273131: C9H10 trans beta-methylstyrene Cs, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C9H10
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -349.06967404 Hartree
ZPE 0.160516 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -348.900712 Hartree
Enthalpy -348.899767 Hartree
Free Energy -348.944700 Hartree
Cv 31.553 cal/mol-K
Entropy 94.568 cal/mol-K
Dipole Moment 0.5172 Debye
Server class (274075)
CPU time 3202 sec

Geometry Sequence Energies

Step Energy (au)  
0 -349.069560057  
1 -349.069668765  
2 -349.069673874  
3 -349.069674040  
4 -349.069674040  
5 -349.069674040  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.06193 0.16884781004
b 0.86327 0.02879558765
c 0.74085 0.02471209599

Partial Charges

Atom Symbol Charge
1 C -0.609887  
2 C -0.077031  
3 C -0.104003  
4 C 1.038657  
5 C -0.162647  
6 C -0.227659  
7 C -0.055462  
8 C -0.334031  
9 C -0.384207  
10 H 0.076687  
11 H 0.082042  
12 H 0.082281  
13 H 0.082593  
14 H 0.081108  
15 H 0.070970  
16 H 0.074496  
17 H 0.113141  
18 H 0.126476  
19 H 0.126476  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 5.2632 0.0491
2 A" 122.4752 1.6323
3 A' 153.3806 0.4773
4 A" 195.9328 0.6683
5 A" 286.2072 0.1625
6 A' 350.2503 0.6872
7 A" 410.3752 0.0084
8 A' 412.4782 0.2998
9 A" 506.6745 5.9123
10 A' 627.8810 4.7586
11 A' 636.9169 0.0009
12 A" 700.8425 29.3680
13 A" 749.2046 47.8806
14 A" 831.0655 0.9416
15 A' 834.8212 0.8717
16 A" 848.0371 0.1568
17 A" 922.7058 0.6256
18 A' 955.9698 17.8408
19 A" 973.0492 0.0487
20 A" 987.2207 11.4587
21 A" 999.4868 26.6875
22 A' 1019.2629 0.0741
23 A' 1050.4865 1.9128
24 A" 1066.8344 0.2377
25 A' 1096.7944 3.2941
26 A' 1123.1048 1.3118
27 A' 1183.0500 0.1583
28 A' 1206.4007 0.3586
29 A' 1230.9551 0.6839
30 A' 1305.1835 2.5538
31 A' 1339.4187 1.0873
32 A' 1353.3343 0.2652
33 A' 1372.1747 1.0191
34 A' 1414.8652 2.1787
35 A" 1477.7168 7.1685
36 A' 1481.4235 11.8750
37 A' 1494.2073 5.1388
38 A' 1531.9331 12.1410
39 A' 1614.2728 1.4294
40 A' 1639.4579 9.7449
41 A' 1707.6106 5.8941
42 A' 3007.6729 43.9329
43 A" 3045.3973 18.1383
44 A' 3088.2982 13.0350
45 A' 3113.7210 10.7437
46 A' 3133.1605 27.1984
47 A' 3153.8182 8.5662
48 A' 3160.6993 0.1971
49 A' 3170.4732 13.5858
50 A' 3179.3529 28.6456
51 A' 3187.1844 13.0621
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI