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Compare vibrational frequencies in CCCBDB for AlF2Cl (Aluminum chloride difluoride)

B3LYP/CEP-121G

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 742 723   -97 A1   820  
2 A1 443 432   -68 A1   500  
3 A1 211 205   -45 A1   250  
4 B1 234 228   -32 B1   260  
5 B2 855 833   -67 B2   900  
6 B2 166 162   -38 B2   200  
The calculated vibrational frequencies were scaled by 0.9745

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.