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

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

B3LYP/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3112 67 A' 3045  
2 A' 2968 -6 A' 2974  
3 A' 1481 84 A' 1397  
4 A' 1425 -9 A' 1434  
5 A' 1400 20 A' 1380  
6 A' 1278 147 A' 1131  
7 A' 1082 164 A' 918  
8 A' 842 185 A' 657  
9 A' 594 -9 A' 603  
10 A' 443 -2637 A" 3080  
11 A" 3076 1493 A" 1583  
12 A" 1447 37 A" 1410  
13 A" 1112 16 A" 1096  
14 A" 554 79 A" 475  
15 A" 17   A"   internal rotation, almost free rotor
The calculated vibrational frequencies were scaled by 0.9745

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.