WebMO Job Summary

391100: CH3ON formamide, 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 CH3NO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -169.957728358 Hartree
ZPE 0.045064 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -169.908824 Hartree
Enthalpy -169.907880 Hartree
Free Energy -169.937355 Hartree
Cv 10.895 cal/mol-K
Entropy 62.037 cal/mol-K
Dipole Moment 4.0203 Debye
Server class (392678)
CPU time 240.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -169.927123559  
1 -169.955444449  
2 -169.957676941  
3 -169.957723938  
4 -169.957728358  
5 -169.957728358  
6 -169.957728358  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 73.50365 2.45181785060
b 11.37731 0.37950621159
c 9.85231 0.32863768708

Partial Charges

Atom Symbol Charge
1 C 0.244895  
2 N -0.304602  
3 H 0.228881  
4 H 0.216433  
5 O -0.461908  
6 H 0.076300  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 174.2148 213.8576
2 A' 568.9006 10.3072
3 A" 635.5727 13.9964
4 A" 1037.6365 2.9669
5 A' 1053.2088 6.0301
6 A' 1264.0068 114.6156
7 A' 1416.0657 6.3418
8 A' 1617.9709 62.0466
9 A' 1782.9503 444.8601
10 A' 2941.5783 93.8475
11 A' 3575.5925 35.3566
12 A' 3713.1730 45.6439
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION.