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

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

B3LYP/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2974 0 A1 2974  
2 A1 2141 -61 A1 2202  
3 A1 1450 14 A1 1436  
4 A1 1045 12 A1 1033  
5 A2 1333 0 A2 1333  
6 B1 2244 -769 B1 3013  
7 B1 1264 174 B1 1090  
8 B2 3033 799 B2 2234  
9 B2 1114 -120 B2 1234  
The calculated vibrational frequencies were scaled by 0.9745

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.