WebMO Job Summary

623035: C5H8Cl2 dichlorocarbene trans-2-butene adduct R,R, 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 (636310)
CPU time 1382.8 sec

Geometry Sequence Energies

Step Energy  
0 -1114.16194499  
1 -1114.79175622  
2 -1115.39661925  
3 -1115.57357512  
4 -1115.66513612  
5 -1115.65623576  
6 -1115.70112014  
7 -1115.70945949  
8 -1115.71126812  
9 -1115.71209587  
10 -1115.71218031  
11 -1115.71219504  
12 -1115.71219845  
13 -1115.71219862  
14 -1115.71219867  
15 -1115.71219867  
16 -1115.71219867  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.73975 0.05803181346
b 1.68216 0.05611081784
c 1.15113 0.03839756369

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 143.0079 0.0011
2 A 169.9502 0.2312
3 B 170.6922 0.0189
4 B 202.2082 0.4091
5 A 223.0158 1.8934
6 B 251.3008 0.0003
7 A 284.7959 0.0815
8 B 331.4055 1.5520
9 A 456.1807 6.4969
10 B 502.2785 6.7794
11 A 515.6398 5.3395
12 B 787.4659 87.0319
13 A 804.5441 0.6904
14 B 842.4230 5.0542
15 A 976.1721 25.4070
16 B 977.8049 23.0758
17 A 1035.0303 1.6122
18 B 1114.8318 10.6700
19 B 1124.0624 8.3025
20 A 1131.5698 0.0252
21 B 1177.0617 16.2048
22 A 1196.1643 0.3561
23 A 1251.9798 12.8168
24 B 1362.9836 1.4541
25 B 1443.1773 2.2838
26 A 1444.2297 0.0002
27 A 1462.1225 0.6398
28 B 1520.6011 2.9697
29 A 1520.9799 8.5250
30 B 1526.6995 11.1269
31 A 1528.8476 3.1032
32 B 3054.6155 39.2561
33 A 3055.4421 14.3742
34 B 3115.2115 9.2435
35 A 3115.5666 29.7063
36 A 3136.1569 1.4555
37 B 3136.3413 10.5118
38 A 3149.3096 1.5227
39 B 3157.8491 22.3673
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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