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Compare vibrational frequencies in CCCBDB for H2O2 (Hydrogen peroxide)

M06-2X/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 3534 3348   -251 A   3599  
2 A 1525 1444   42 A   1402  
3 A 1083 1026   149 A   877  
4 A 139 132   -239 A   371  
5 B 3556 3369   -239 B   3608  
6 B 1194 1131   -135 B   1266  
The calculated vibrational frequencies were scaled by 0.9472

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.