return to home page

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

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

HF/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2927 -47 A1 2974  
2 A1 2112 -90 A1 2202  
3 A1 1403 -33 A1 1436  
4 A1 1010 -23 A1 1033  
5 A2 1292 -41 A2 1333  
6 B1 2202 -811 B1 3013  
7 B1 1219 129 B1 1090  
8 B2 2974 740 B2 2234  
9 B2 1076 -158 B2 1234  
The calculated vibrational frequencies were scaled by 0.9106

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.