WebMO Job Summary

535857: C6H12 2,3-dimethylbutene D2h, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H12
Symmetry D2H
Basis 6-31G(d)
RB3LYP Energy -235.856670039 Hartree
ZPE 0.164851 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -235.683263 Hartree
Enthalpy -235.682318 Hartree
Free Energy -235.723119 Hartree
Cv 29.367 cal/mol-K
Entropy 85.872 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (548910)
CPU time 403.2 sec

Geometry Sequence Energies

Step Energy  
0 -235.830206742  
1 -235.854529070  
2 -235.856539385  
3 -235.856663619  
4 -235.856669628  
5 -235.856670039  
6 -235.856670039  
7 -235.856670039  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.46391 0.14890001002
b 2.94019 0.09807418171
c 1.85359 0.06182910712

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 AU 69.2002 0.0000
2 B3G 94.9850 0.0000
3 B1U 131.4931 1.7209
4 AU 153.7996 0.0000
5 B2G 174.0986 0.0000
6 B1U 342.4563 3.8153
7 B2U 345.2798 0.0523
8 B3U 414.7026 0.8304
9 AG 421.4561 0.0000
10 B1G 491.9068 0.0000
11 B2G 521.8952 0.0000
12 AG 691.5271 0.0000
13 B3U 904.3581 1.9912
14 B1G 957.8807 0.0000
15 B3G 970.9550 0.0000
16 B2U 987.6070 1.0331
17 AU 1035.3973 0.0000
18 AG 1068.5993 0.0000
19 B2G 1109.3829 0.0000
20 B1U 1122.7432 0.4183
21 B2U 1166.9956 4.8021
22 B3U 1209.1289 30.4290
23 B1G 1285.8424 0.0000
24 B1G 1432.6311 0.0000
25 B3U 1438.5710 0.0283
26 B2U 1445.0799 2.7343
27 AG 1462.9408 0.0000
28 AU 1502.0917 0.0000
29 B1G 1507.3353 0.0000
30 B3G 1510.0060 0.0000
31 B2G 1522.4842 0.0000
32 B3U 1525.8291 0.9246
33 B1U 1528.8054 25.0919
34 B2U 1533.0654 12.6279
35 AG 1535.0553 0.0000
36 AG 1750.0790 0.0000
37 B1G 3021.5436 0.0000
38 B2U 3023.8493 25.6332
39 B3U 3027.3194 156.1869
40 AG 3032.5537 0.0000
41 AU 3060.6010 0.0000
42 B3G 3061.6284 0.0000
43 B2G 3065.1560 0.0000
44 B1U 3065.2356 121.3223
45 B1G 3148.5738 0.0000
46 B3U 3149.6830 31.6410
47 B2U 3169.6906 77.4806
48 AG 3169.9313 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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