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

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

HF/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3081 36 A' 3045  
2 A' 2951 -23 A' 2974  
3 A' 1482 85 A' 1397  
4 A' 1435 1 A' 1434  
5 A' 1428 48 A' 1380  
6 A' 1359 228 A' 1131  
7 A' 1091 173 A' 918  
8 A' 875 218 A' 657  
9 A' 620 17 A' 603  
10 A' 452 -2628 A" 3080  
11 A" 3049 1466 A" 1583  
12 A" 1465 55 A" 1410  
13 A" 1151 55 A" 1096  
14 A" 591 116 A" 475  
15 A" 11   A"   internal rotation, almost free rotor
The calculated vibrational frequencies were scaled by 0.9004

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.