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

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

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2985 11 A1 2974  
2 A1 2147 -55 A1 2202  
3 A1 1446 10 A1 1436  
4 A1 1051 18 A1 1033  
5 A2 1318 -15 A2 1333  
6 B1 2256 -757 B1 3013  
7 B1 1281 191 B1 1090  
8 B2 3049 815 B2 2234  
9 B2 1129 -105 B2 1234  
The calculated vibrational frequencies were scaled by 0.9631

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.