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

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

B3LYP/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3001 27 A1 2974  
2 A1 2164 -38 A1 2202  
3 A1 1391 -45 A1 1436  
4 A1 995 -38 A1 1033  
5 A2 1286 -47 A2 1333  
6 B1 2261 -752 B1 3013  
7 B1 1195 105 B1 1090  
8 B2 3054 820 B2 2234  
9 B2 1054 -180 B2 1234  
The calculated vibrational frequencies were scaled by 0.97

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.