return to home page

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

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

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3045 71 A1 2974  
2 A1 2181 -21 A1 2202  
3 A1 1485 49 A1 1436  
4 A1 1069 36 A1 1033  
5 A2 1367 34 A2 1333  
6 B1 2331 -682 B1 3013  
7 B1 1290 200 B1 1090  
8 B2 3140 906 B2 2234  
9 B2 1141 -93 B2 1234  
The calculated vibrational frequencies were scaled by 0.8719

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.