WebMO Job Summary

417780: C3H2Cl2 (R)-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 -1035.84273916 Hartree
ZPE 0.038822 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1035.798508 Hartree
Enthalpy -1035.797564 Hartree
Free Energy -1035.833503 Hartree
Cv 17.175 cal/mol-K
Entropy 75.640 cal/mol-K
Dipole Moment 1.5963 Debye
Server batch (428946)
CPU time 161.2 sec

Geometry Sequence Energies

Step Energy  
0 -1035.83669948  
1 -1035.84177824  
2 -1035.83360056  
3 -1035.84264603  
4 -1035.84122970  
5 -1035.84273816  
6 -1035.84273916  
7 -1035.84273916  
8 -1035.84273916  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 13.11562 0.43748999183
b 1.03790 0.03462061744
c 0.99990 0.03335307388

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 100.5416 0.1424
2 B 188.7161 1.0300
3 A 279.4801 0.3223
4 A 468.8552 0.1592
5 B 538.8725 25.7810
6 B 753.7003 127.0224
7 A 761.4362 30.8006
8 B 770.0572 80.6306
9 A 865.6189 31.0677
10 A 1165.4943 0.3246
11 B 1273.7784 55.3418
12 A 1364.4528 17.1125
13 B 2068.1028 136.7938
14 B 3220.6376 5.1325
15 A 3221.2091 1.8182
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY