WebMO Job Summary

385445: CH3F fluoromethane, 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 CH3F
Symmetry C3V
Basis 6-311+G(2d,p)
RB3LYP Energy -139.79429658 Hartree
ZPE 0.039039 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -139.752342 Hartree
Enthalpy -139.751397 Hartree
Free Energy -139.776690 Hartree
Cv 6.968 cal/mol-K
Entropy 53.233 cal/mol-K
Dipole Moment 1.9628 Debye
Server class (387028)
CPU time 139.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -139.788980377  
1 -139.793999311  
2 -139.794275257  
3 -139.794296580  
4 -139.794296580  
5 -139.794296580  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 156.38767 5.21653116437
b 25.41016 0.84759170292
c 25.41016 0.84759170292

Partial Charges

Atom Symbol Charge
1 C -0.038239  
2 F -0.321451  
3 H 0.119897  
4 H 0.119897  
5 H 0.119897  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A1 1030.6562 113.3377
2 E 1187.6751 0.9623
3 E 1187.6752 0.9624
4 A1 1478.7627 0.9306
5 E 1491.9901 5.6880
6 E 1491.9906 5.6876
7 A1 3033.8645 30.5859
8 E 3116.7637 28.3435
9 E 3116.7643 28.3443
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP