return to home page

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

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

B3LYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2986 12 A1 2974  
2 A1 2155 -47 A1 2202  
3 A1 1480 44 A1 1436  
4 A1 1063 30 A1 1033  
5 A2 1366 33 A2 1333  
6 B1 2241 -772 B1 3013  
7 B1 1280 190 B1 1090  
8 B2 3029 795 B2 2234  
9 B2 1128 -106 B2 1234  
The calculated vibrational frequencies were scaled by 0.962

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.