return to home page

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

Compare vibrational frequencies in CCCBDB for CH3Cl (Methyl chloride)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3002 36 A1 2966  
2 A1 1350 -5 A1 1355  
3 A1 596 -136 A1 732  
4 E 3109 67 E 3042  
5 E 1498 43 E 1455  
6 E 976 -39 E 1015  
The calculated vibrational frequencies were scaled by 0.9692

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.