WebMO Job Summary

623034: C5H8Cl2 dichlorocarbene trans-2-butene adduct S,S, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C5H8Cl2
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -1115.71219867 Hartree
ZPE 0.119375 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1115.584534 Hartree
Enthalpy -1115.583590 Hartree
Free Energy -1115.625274 Hartree
Cv 29.247 cal/mol-K
Entropy 87.732 cal/mol-K
Dipole Moment 2.6809 Debye
Server batch (636309)
CPU time 1375.5 sec

Geometry Sequence Energies

Step Energy  
0 -1114.16167970  
1 -1114.79140073  
2 -1115.39632991  
3 -1115.57344919  
4 -1115.66506424  
5 -1115.65571212  
6 -1115.70108225  
7 -1115.70945216  
8 -1115.71126289  
9 -1115.71209465  
10 -1115.71218018  
11 -1115.71219509  
12 -1115.71219846  
13 -1115.71219862  
14 -1115.71219867  
15 -1115.71219867  
16 -1115.71219867  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.73974 0.05803147990
b 1.68216 0.05611081784
c 1.15112 0.03839723013

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 143.0072 0.0011
2 A 169.9502 0.2312
3 B 170.6920 0.0189
4 B 202.2067 0.4091
5 A 223.0143 1.8934
6 B 251.3000 0.0003
7 A 284.7958 0.0815
8 B 331.4048 1.5520
9 A 456.1800 6.4970
10 B 502.2778 6.7795
11 A 515.6392 5.3394
12 B 787.4643 87.0324
13 A 804.5451 0.6904
14 B 842.4227 5.0541
15 A 976.1725 25.4074
16 B 977.8055 23.0757
17 A 1035.0312 1.6120
18 B 1114.8327 10.6723
19 B 1124.0629 8.3003
20 A 1131.5701 0.0252
21 B 1177.0628 16.2046
22 A 1196.1654 0.3561
23 A 1251.9818 12.8166
24 B 1362.9855 1.4541
25 B 1443.1779 2.2837
26 A 1444.2303 0.0002
27 A 1462.1246 0.6398
28 B 1520.6012 2.9695
29 A 1520.9799 8.5252
30 B 1526.6994 11.1272
31 A 1528.8477 3.1029
32 B 3054.6153 39.2550
33 A 3055.4418 14.3753
34 B 3115.2112 9.2436
35 A 3115.5663 29.7059
36 A 3136.1556 1.4549
37 B 3136.3403 10.5120
38 A 3149.3080 1.5226
39 B 3157.8475 22.3683
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON