WebMO Job Summary

200415: Formamide, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry CH3NO
Symmetry C1
Basis 6-31G(d)
RHF Energy -168.927956066 Hartree
MP2 Energy -169.39447335806 Hartree
ZPE 0.046117 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -169.344557 Hartree
Enthalpy -169.343613 Hartree
Free Energy -169.373006 Hartree
Cv 10.766 cal/mol-K
Entropy 61.863 cal/mol-K
Dipole Moment 4.2369 Debye
Server batch (202804)
CPU time 33.6 sec

Geometry Sequence Energies

Step Energy  
0 -168.925322446  
1 -168.927766753  
2 -168.927730121  
3 -168.927864408  
4 -168.927849455  
5 -168.927892649  
6 -168.927945143  
7 -168.927951459  
8 -168.927956066  
9 -168.927956066  
10 -168.927956066  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 72.59418 2.42148119684
b 11.23754 0.37484398624
c 9.74066 0.32491344395

Partial Charges

Atom Symbol Charge
1 C 0.512828  
2 N -0.883265  
3 H 0.389212  
4 H 0.400051  
5 O -0.572539  
6 H 0.153713  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 191.2355 305.2233
2 A 566.3497 11.1356
3 A 648.2879 29.1232
4 A 1052.6243 0.7614
5 A 1079.9353 4.1937
6 A 1308.8334 99.3118
7 A 1455.6363 4.1245
8 A 1655.3779 64.0850
9 A 1837.4255 323.5335
10 A 3048.9769 99.6404
11 A 3628.9221 53.2514
12 A 3769.3964 52.3846
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK