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Compare vibrational frequencies in CCCBDB for BrF3 (Bromine trifluoride)

B3LYP/LANL2DZ

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 566 544   -131 A1   675  
2 A1 478 460   -92 A1   552  
3 A1 171 164   -78 A1   242  
4 B1 204 196   -46 B1   242  
5 B2 566 544   -70 B2   614  
6 B2 268 258   -92 B2   350  
The calculated vibrational frequencies were scaled by 0.9612

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.