WebMO Job Summary

199572: C6H10 2,3-dimethyl-1,3-butadiene C2h, 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 C6H10
Symmetry C2H
Basis 6-311+G(2d,p)
RB3LYP Energy -234.700956013 Hartree
ZPE 0.141254 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -234.552594 Hartree
Enthalpy -234.551650 Hartree
Free Energy -234.589427 Hartree
Cv 26.471 cal/mol-K
Entropy 79.507 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (200626)
CPU time 537.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -234.700956013  
1 -234.700956013  
2 -234.700956013  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.92529 0.16428999024
b 3.27764 0.10933030210
c 2.01699 0.06727954444

Partial Charges

Atom Symbol Charge
1 C -0.563169  
2 C 0.545641  
3 C 0.545641  
4 C -0.563169  
5 H 0.129263  
6 H 0.113885  
7 H 0.129263  
8 C -0.538846  
9 H 0.093591  
10 H 0.090373  
11 C -0.538846  
12 H 0.090373  
13 H 0.093591  
14 H 0.129263  
15 H 0.129263  
16 H 0.113885  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 AU 82.7213 0.0938
2 AU 212.1089 0.4873
3 BG 222.2676 0.0000
4 BU 301.7776 0.5557
5 AU 338.9545 9.2899
6 AG 404.5180 0.0000
7 BU 478.0887 1.8046
8 AG 493.5155 0.0000
9 BG 568.9771 0.0000
10 AU 668.4283 1.3057
11 AG 732.1349 0.0000
12 BG 790.9036 0.0000
13 BU 920.0753 0.3650
14 AU 925.0068 82.5982
15 BG 926.1162 0.0000
16 AG 977.3118 0.0000
17 BU 1018.1515 1.1564
18 AG 1044.7866 0.0000
19 AU 1066.4592 0.1516
20 BG 1074.6109 0.0000
21 BU 1207.1987 6.4421
22 AG 1361.7719 0.0000
23 AG 1412.1817 0.0000
24 BU 1414.0460 9.1764
25 BU 1437.1246 2.0498
26 AG 1451.0354 0.0000
27 AU 1484.3420 16.5926
28 BG 1484.8423 0.0000
29 BU 1495.9580 21.8744
30 AG 1513.3150 0.0000
31 BU 1654.7337 39.4689
32 AG 1682.8319 0.0000
33 AG 3026.0183 0.0000
34 BU 3026.3708 41.3123
35 BG 3071.8807 0.0000
36 AU 3072.0346 30.2147
37 AG 3106.1314 0.0000
38 BU 3107.0628 37.9019
39 BU 3146.5896 13.5984
40 AG 3147.0994 0.0000
41 AG 3226.5946 0.0000
42 BU 3227.4389 21.9310
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS