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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 722 -2244 A1 2966  
2 A1 1341 -14 A1 1355  
3 A1 2981 2249 A1 732  
4 E 998 -2044 E 3042  
5 E 1445 -9 E 1455  
6 E 3079 2064 E 1015  
The calculated vibrational frequencies were scaled by 0.9663

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.