WebMO Job Summary

529829: C4H2Cl2 cis 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 C2V
Basis 6-31G(d)
RB3LYP Energy -1073.91879106 Hartree
ZPE 0.043867 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1073.868590 Hartree
Enthalpy -1073.867646 Hartree
Free Energy -1073.906179 Hartree
Cv 20.621 cal/mol-K
Entropy 81.098 cal/mol-K
Dipole Moment 2.0957 Debye
Server batch (542882)
CPU time 247.8 sec

Geometry Sequence Energies

Step Energy  
0 -1073.91346615  
1 -1073.91851996  
2 -1073.91834706  
3 -1073.91877892  
4 -1073.91879106  
5 -1073.91879106  
6 -1073.91879106  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 7.71021 0.25718492224
b 0.71050 0.02369972896
c 0.65055 0.02170001221

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A1 67.5885 0.0174
2 B2 210.3843 0.4470
3 A2 217.8221 0.0000
4 B1 218.6791 6.3242
5 A1 392.4475 0.0136
6 B2 556.4306 30.2394
7 A2 575.5518 0.0000
8 B1 728.5434 57.1950
9 A1 759.5917 55.6076
10 B2 775.5333 153.4553
11 A2 807.2122 0.0000
12 A1 1012.3181 15.3956
13 B2 1261.3351 23.5914
14 A1 1314.2835 26.7003
15 B2 1692.3657 97.0498
16 A1 2208.2824 16.0836
17 A1 3228.1361 2.1737
18 B2 3229.0302 16.7408
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL