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

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

B3PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2992 18 A1 2974  
2 A1 2157 -45 A1 2202  
3 A1 1473 37 A1 1436  
4 A1 1056 23 A1 1033  
5 A2 1361 28 A2 1333  
6 B1 2249 -764 B1 3013  
7 B1 1271 181 B1 1090  
8 B2 3041 807 B2 2234  
9 B2 1120 -114 B2 1234  
The calculated vibrational frequencies were scaled by 0.9612

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.