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

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

LSDA/aug-cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3077 103 A1 2974  
2 A1 2217 15 A1 2202  
3 A1 1398 -38 A1 1436  
4 A1 995 -38 A1 1033  
5 A2 1298 -35 A2 1333  
6 B1 2321 -692 B1 3013  
7 B1 1191 101 B1 1090  
8 B2 3135 901 B2 2234  
9 B2 1051 -183 B2 1234  
The calculated vibrational frequencies were scaled by 1.0111

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.