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

Compare vibrational frequencies in CCCBDB for CH2D2 (methane-d2)

B3LYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2994 20 A1 2974  
2 A1 2157 -45 A1 2202  
3 A1 1453 17 A1 1436  
4 A1 1050 17 A1 1033  
5 A2 1334 1 A2 1333  
6 B1 2254 -759 B1 3013  
7 B1 1271 181 B1 1090  
8 B2 3046 812 B2 2234  
9 B2 1120 -114 B2 1234  
The calculated vibrational frequencies were scaled by 0.962

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.