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

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

B3LYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2995 21 A1 2974  
2 A1 2161 -41 A1 2202  
3 A1 1485 49 A1 1436  
4 A1 1066 33 A1 1033  
5 A2 1370 37 A2 1333  
6 B1 2248 -765 B1 3013  
7 B1 1284 194 B1 1090  
8 B2 3039 805 B2 2234  
9 B2 1132 -102 B2 1234  
The calculated vibrational frequencies were scaled by 0.9649

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.