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

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

PBEPBE/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3023 49 A1 2974  
2 A1 2178 -24 A1 2202  
3 A1 1370 -66 A1 1436  
4 A1 976 -57 A1 1033  
5 A2 1270 -63 A2 1333  
6 B1 2281 -732 B1 3013  
7 B1 1170 80 B1 1090  
8 B2 3081 847 B2 2234  
9 B2 1032 -202 B2 1234  
The calculated vibrational frequencies were scaled by 0.9939

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.