WebMO Job Summary

236692: CH3Cl chloromethane, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry CH3Cl
Symmetry C3V
Basis 6-311+G(2d,p)
RB3LYP Energy -500.1545939 Hartree
ZPE 0.037601 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -500.113964 Hartree
Enthalpy -500.113020 Hartree
Free Energy -500.139632 Hartree
Cv 7.756 cal/mol-K
Entropy 56.010 cal/mol-K
Dipole Moment 2.0157 Debye
Server class (237617)
CPU time 32.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -500.153820172  
1 -500.154439123  
2 -500.154593900  
3 -500.154593900  
4 -500.154593900  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 156.91998 5.23428711472
b 13.03260 0.43472074271
c 13.03260 0.43472074271

Partial Charges

Atom Symbol Charge
1 C -0.398833  
2 Cl -0.045506  
3 H 0.148113  
4 H 0.148113  
5 H 0.148113  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A1 705.9169 28.4031
2 E 1025.0429 3.4215
3 E 1025.0430 3.4213
4 A1 1376.0930 13.2112
5 E 1481.5056 6.2575
6 E 1481.5056 6.2573
7 A1 3072.1032 22.3586
8 E 3168.9271 4.1545
9 E 3168.9271 4.1547
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI