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Compare vibrational frequencies in CCCBDB for BrF3 (Bromine trifluoride)

B1B95/CEP-31G

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 585 560   -115 A1   675  
2 A1 490 469   -83 A1   552  
3 A1 173 166   -76 A1   242  
4 B1 212 203   -39 B1   242  
5 B2 602 577   -37 B2   614  
6 B2 268 257   -93 B2   350  
The calculated vibrational frequencies were scaled by 0.9575

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.