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

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

QCISD/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2958 -16 A1 2974  
2 A1 2132 -70 A1 2202  
3 A1 1456 20 A1 1436  
4 A1 1058 25 A1 1033  
5 A2 1329 -4 A2 1333  
6 B1 2225 -788 B1 3013  
7 B1 1288 198 B1 1090  
8 B2 3008 774 B2 2234  
9 B2 1135 -99 B2 1234  
The calculated vibrational frequencies were scaled by 0.9636

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.