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

Compare vibrational frequencies in CCCBDB for BrF3 (Bromine trifluoride)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 729 54 A1 675  
2 A1 580 28 A1 552  
3 A1 264 22 A1 242  
4 B1 256 14 B1 242  
5 B2 609 -5 B2 614  
6 B2 366 16 B2 350  
The calculated vibrational frequencies were scaled by 0.8985

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.