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Compare vibrational frequencies in CCCBDB for H2S2 (Disulfane)

B3LYPultrafine/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 2433 2348   -208 A   2556  
2 A 821 792   -90 A   882  
3 A 424 409   -106 A   515  
4 A 332 320   -98 A   417  
5 B 2434 2349   -210 B   2559  
6 B 804 776   -102 B   878  
The calculated vibrational frequencies were scaled by 0.9649

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.