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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH3NO2 (Methane, nitro-)

B3LYP/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3125 80 A' 3045  
2 A' 2990 16 A' 2974  
3 A' 1466 69 A' 1397  
4 A' 1413 -21 A' 1434  
5 A' 1388 8 A' 1380  
6 A' 1265 134 A' 1131  
7 A' 1072 154 A' 918  
8 A' 838 181 A' 657  
9 A' 585 -18 A' 603  
10 A' 434 -2646 A" 3080  
11 A" 3097 1514 A" 1583  
12 A" 1435 25 A" 1410  
13 A" 1101 5 A" 1096  
14 A" 541 66 A" 475  
15 A" 34   A"   internal rotation, almost free rotor
The calculated vibrational frequencies were scaled by 0.9684

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.