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

Compare vibrational frequencies in CCCBDB for AlFCl2 (Aluminum dichloride fluoride)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -850 A1 850  
2   -450 A1 450  
3   -150 A1 150  
4   -220 B1 220  
5   -610 B2 610  
6   -200 B2 200  
The calculated vibrational frequencies were scaled by 0.974

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.