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

Compare vibrational frequencies in CCCBDB for ClF3 (Chlorine trifluoride)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 606 -146 A1 752  
2 A1 445 -84 A1 529  
3 A1 194 -134 A1 328  
4 B1 227 -101 B1 328  
5 B2 655 -47 B2 702  
6 B2 281 -161 B2 442  
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.