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

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

BLYP/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3114 69 A' 3045  
2 A' 2992 18 A' 2974  
3 A' 1547 150 A' 1397  
4 A' 1425 -9 A' 1434  
5 A' 1360 -20 A' 1380  
6 A' 1311 180 A' 1131  
7 A' 1058 140 A' 918  
8 A' 858 201 A' 657  
9 A' 608 5 A' 603  
10 A' 449 -2631 A" 3080  
11 A" 3082 1499 A" 1583  
12 A" 1439 29 A" 1410  
13 A" 1082 -14 A" 1096  
14 A" 576 101 A" 475  
15 A" 21   A"   internal rotation, almost free rotor
The calculated vibrational frequencies were scaled by 0.9923

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.