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

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

mPW1PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2989 15 A1 2974  
2 A1 2155 -47 A1 2202  
3 A1 1470 34 A1 1436  
4 A1 1054 21 A1 1033  
5 A2 1358 25 A2 1333  
6 B1 2247 -766 B1 3013  
7 B1 1269 179 B1 1090  
8 B2 3038 804 B2 2234  
9 B2 1119 -115 B2 1234  
The calculated vibrational frequencies were scaled by 0.9546

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.