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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 2973 -1 A1 2974  
2 A1 2144 -58 A1 2202  
3 A1 1462 26 A1 1436  
4 A1 1049 16 A1 1033  
5 A2 1351 18 A2 1333  
6 B1 2236 -777 B1 3013  
7 B1 1263 173 B1 1090  
8 B2 3022 788 B2 2234  
9 B2 1113 -121 B2 1234  
The calculated vibrational frequencies were scaled by 0.9496

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.