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Compare vibrational frequencies in CCCBDB for H2O2 (Hydrogen peroxide)

B3LYP/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 3421 3291   -308 A   3599  
2 A 1494 1437   35 A   1402  
3 A 1000 962   85 A   877  
4 A 79 76   -295 A   371  
5 B 3448 3317   -291 B   3608  
6 B 1167 1123   -143 B   1266  
The calculated vibrational frequencies were scaled by 0.962

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.