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

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

BLYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3013 39 A1 2974  
2 A1 2172 -30 A1 2202  
3 A1 1464 28 A1 1436  
4 A1 1057 24 A1 1033  
5 A2 1346 13 A2 1333  
6 B1 2267 -746 B1 3013  
7 B1 1278 188 B1 1090  
8 B2 3065 831 B2 2234  
9 B2 1126 -108 B2 1234  
The calculated vibrational frequencies were scaled by 0.9924

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.