return to home page

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

Compare vibrational frequencies in CCCBDB for ClNO2 (Nitryl chloride)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1089 -178 A1 1267  
2 A1 754 -38 A1 793  
3 A1 442 79 A1 364  
4 B1 614 -38 B1 652  
5 B2 1234 -450 B2 1684  
6 B2 400 -8 B2 408  
The calculated vibrational frequencies were scaled by 0.9026

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.