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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 1154 -113 A1 1267  
2 A1 617 -175 A1 793  
3 A1 343 -20 A1 364  
4 B1 451 -200 B1 652  
5 B2 1545 -139 B2 1684  
6 B2 304 -104 B2 408  
The calculated vibrational frequencies were scaled by 0.9136

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.