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Compare vibrational frequencies in CCCBDB for FOOF (Perfluoroperoxide)

LSDA/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 990 974   -236 A   1210  
2 A 802 789   159 A   630  
3 A 407 400   40 A   360  
4 A 186 183   -19 A   202  
5 B 882 867   253 B   614  
6 B 476 468   2 B   466  
The calculated vibrational frequencies were scaled by 0.9836

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.