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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 889 -321 A 1210  
2 A 646 16 A 630  
3 A 413 53 A 360  
4 A 180 -22 A 202  
5 B 747 133 B 614  
6 B 493 27 B 466  
The calculated vibrational frequencies were scaled by 0.962

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.