WebMO Job Summary

417781: C3H2Cl2 (S)-1,3-dichloroallene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C3H2Cl2
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -1035.84273914 Hartree
ZPE 0.038823 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1035.798508 Hartree
Enthalpy -1035.797564 Hartree
Free Energy -1035.833501 Hartree
Cv 17.172 cal/mol-K
Entropy 75.637 cal/mol-K
Dipole Moment 1.5947 Debye
Server batch (428947)
CPU time 162.9 sec

Geometry Sequence Energies

Step Energy  
0 -1035.82896595  
1 -1035.83978157  
2 -1035.83505309  
3 -1035.84266812  
4 -1035.84153941  
5 -1035.84273300  
6 -1035.84273914  
7 -1035.84273914  
8 -1035.84273914  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 13.11863 0.43759039462
b 1.03776 0.03461594754
c 0.99979 0.03334940467

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 100.5363 0.1425
2 B 188.8524 1.0261
3 A 279.4868 0.3220
4 A 469.0208 0.1586
5 B 538.9422 25.7724
6 B 754.0507 127.6272
7 A 761.6341 30.7327
8 B 770.3981 80.0371
9 A 865.9975 31.1161
10 A 1165.5479 0.3360
11 B 1274.1400 55.3091
12 A 1364.5514 17.1120
13 B 2067.6542 136.9060
14 B 3219.9425 5.1244
15 A 3220.5181 1.8325
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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