WebMO Job Summary

529827: C4H2Cl2 trans dichlorocummulene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C4H2Cl2
Symmetry C2H
Basis 6-31G(d)
RB3LYP Energy -1073.91908113 Hartree
ZPE 0.043818 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1073.868861 Hartree
Enthalpy -1073.867917 Hartree
Free Energy -1073.906447 Hartree
Cv 20.586 cal/mol-K
Entropy 81.094 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (542880)
CPU time 254 sec

Geometry Sequence Energies

Step Energy  
0 -1073.91382836  
1 -1073.91887602  
2 -1073.91907495  
3 -1073.91908067  
4 -1073.91908113  
5 -1073.91908113  
6 -1073.91908113  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 20.09274 0.67022166382
b 0.60779 0.02027369214
c 0.58994 0.01967828023

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 BU 84.9268 0.6930
2 AU 99.0643 0.1868
3 AG 161.3607 0.0000
4 AU 337.8359 2.5988
5 AG 479.1859 0.0000
6 BU 496.5854 17.8466
7 BG 549.3381 0.0000
8 BG 733.6029 0.0000
9 AG 759.3370 0.0000
10 BU 777.4245 260.0322
11 AU 807.5185 66.3578
12 AG 1011.4398 0.0000
13 BU 1265.6795 47.7715
14 AG 1309.0200 0.0000
15 BU 1693.8109 127.8604
16 AG 2208.2700 0.0000
17 AG 3229.3174 0.0000
18 BU 3230.1902 20.9994
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE