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 1117 -150 A1 1267  
2 A1 589 -203 A1 793  
3 A1 319 -45 A1 364  
4 B1 448 -204 B1 652  
5 B2 1867 183 B2 1684  
6 B2 301 -107 B2 408  
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.