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

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

B1B95/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2993 19 A1 2974  
2 A1 2158 -44 A1 2202  
3 A1 1468 32 A1 1436  
4 A1 1053 20 A1 1033  
5 A2 1356 23 A2 1333  
6 B1 2251 -762 B1 3013  
7 B1 1268 178 B1 1090  
8 B2 3042 808 B2 2234  
9 B2 1117 -117 B2 1234  
The calculated vibrational frequencies were scaled by 0.9549

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.