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

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

MP2/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3076 31 A' 3045  
2 A' 2984 10 A' 2974  
3 A' 1506 109 A' 1397  
4 A' 1391 -43 A' 1434  
5 A' 1181 -199 A' 1380  
6 A' 1109 -22 A' 1131  
7 A' 789 -129 A' 918  
8 A' 574 -83 A' 657  
9 A' 499 -104 A' 603  
10 A" 3100 20 A" 3080  
11 A" 1687 104 A" 1583  
12 A" 1500 90 A" 1410  
13 A" 1082 -14 A" 1096  
14 A" 403 -72 A" 475  
15 A" 26   A"   internal rotation, almost free rotor
The calculated vibrational frequencies were scaled by 0.9513

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.