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Compare vibrational frequencies in CCCBDB for FOOF (Perfluoroperoxide)

QCISD/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 881 854   -356 A   1210  
2 A 797 772   142 A   630  
3 A 360 349   -11 A   360  
4 A 141 136   -66 A   202  
5 B 890 862   248 B   614  
6 B 451 437   -29 B   466  
The calculated vibrational frequencies were scaled by 0.9692

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.