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

Compare vibrational frequencies in CCCBDB for FOOF (Perfluoroperoxide)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 970 -240 A 1210  
2 A 922 292 A 630  
3 A 432 72 A 360  
4 A 168 -34 A 202  
5 B 950 336 B 614  
6 B 562 96 B 466  
The calculated vibrational frequencies were scaled by 0.9004

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.