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

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

QCISD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2979 5 A1 2974  
2 A1 2149 -53 A1 2202  
3 A1 1497 61 A1 1436  
4 A1 1081 48 A1 1033  
5 A2 1375 42 A2 1333  
6 B1 2235 -778 B1 3013  
7 B1 1308 218 B1 1090  
8 B2 3022 788 B2 2234  
9 B2 1152 -82 B2 1234  
The calculated vibrational frequencies were scaled by 0.9692

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.