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Compare vibrational frequencies in CCCBDB for CHFClBr (fluorochlorobromomethane)

BLYP/3-21G

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 A 3104 3087   61 A   3026  
2 A 1282 1275   -36 A   1311  
3 A 1158 1152   -53 A   1205  
4 A 1093 1087   9 A   1078  
5 A 614 611   -177 A   788  
6 A 585 582   -82 A   664  
7 A 343 341   -86 A   427  
8 A 274 272   -42 A   315  
9 A 190 189   -37 A   226  
The calculated vibrational frequencies were scaled by 0.9945

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.