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

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

B1B95/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2999 25 A1 2974  
2 A1 2162 -40 A1 2202  
3 A1 1471 35 A1 1436  
4 A1 1055 22 A1 1033  
5 A2 1358 25 A2 1333  
6 B1 2255 -758 B1 3013  
7 B1 1270 180 B1 1090  
8 B2 3048 814 B2 2234  
9 B2 1120 -114 B2 1234  
The calculated vibrational frequencies were scaled by 0.9567

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.