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

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

PBEPBE/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3018 44 A1 2974  
2 A1 2176 -26 A1 2202  
3 A1 1481 45 A1 1436  
4 A1 1060 27 A1 1033  
5 A2 1371 38 A2 1333  
6 B1 2269 -744 B1 3013  
7 B1 1273 183 B1 1090  
8 B2 3068 834 B2 2234  
9 B2 1122 -112 B2 1234  
The calculated vibrational frequencies were scaled by 0.9909

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.