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Compare vibrational frequencies in CCCBDB for BrF5 (bromine pentafluoride)

mPW1PW91/6-31G

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 587 555   -128 A1   683  
2 A1 506 479   -108 A1   587  
3 A1 296 280   -89 A1   369  
4 B1 238 226   -86 B1   312 B1 & B2 swtiched
5 B2 495 469   -66 B2   535 B1 & B2 swtiched
6 B2 191 181    B2     B1 & B2 swtiched estimated 281
7 E 629 595   -49 E   644  
8 E 328 310   -105 E   415  
9 E 171 162   -75 E   237  
The calculated vibrational frequencies were scaled by 0.9466

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.