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

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

BLYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3128 83 A' 3045  
2 A' 3007 33 A' 2974  
3 A' 1489 92 A' 1397  
4 A' 1360 -74 A' 1434  
5 A' 1303 -77 A' 1380  
6 A' 1115 -16 A' 1131  
7 A' 1020 102 A' 918  
8 A' 768 111 A' 657  
9 A' 548 -55 A' 603  
10 A' 399 -2681 A" 3080  
11 A" 3092 1509 A" 1583  
12 A" 1492 82 A" 1410  
13 A" 1074 -22 A" 1096  
14 A" 512 37 A" 475  
15 A" 20   A"   internal rotation, almost free rotor
The calculated vibrational frequencies were scaled by 0.9945

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.