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

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

B3LYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3099 54 A' 3045  
2 A' 2980 6 A' 2974  
3 A' 1614 217 A' 1397  
4 A' 1432 -2 A' 1434  
5 A' 1388 8 A' 1380  
6 A' 1363 232 A' 1131  
7 A' 1075 157 A' 918  
8 A' 892 235 A' 657  
9 A' 631 28 A' 603  
10 A' 458 -2622 A" 3080  
11 A" 3066 1483 A" 1583  
12 A" 1442 32 A" 1410  
13 A" 1099 3 A" 1096  
14 A" 592 117 A" 475  
15 A" 20   A"   internal rotation, almost free rotor
The calculated vibrational frequencies were scaled by 0.9603

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.