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

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

BLYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3012 38 A1 2974  
2 A1 2173 -29 A1 2202  
3 A1 1497 61 A1 1436  
4 A1 1073 40 A1 1033  
5 A2 1383 50 A2 1333  
6 B1 2259 -754 B1 3013  
7 B1 1291 201 B1 1090  
8 B2 3054 820 B2 2234  
9 B2 1138 -96 B2 1234  
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.