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Compare vibrational frequencies in CCCBDB for H2S2 (Disulfane)

B3LYP/CEP-31G

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 2455 2377   -179 A   2556  
2 A 810 784   -98 A   882  
3 A 440 426   -88 A   515  
4 A 331 321   -97 A   417  
5 B 2456 2378   -181 B   2559  
6 B 791 766   -112 B   878  
The calculated vibrational frequencies were scaled by 0.9684

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.