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

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

B3PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2994 20 A1 2974  
2 A1 2156 -46 A1 2202  
3 A1 1445 9 A1 1436  
4 A1 1043 10 A1 1033  
5 A2 1328 -5 A2 1333  
6 B1 2258 -755 B1 3013  
7 B1 1262 172 B1 1090  
8 B2 3052 818 B2 2234  
9 B2 1112 -122 B2 1234  
The calculated vibrational frequencies were scaled by 0.9577

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.