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Compare vibrational frequencies in CCCBDB for HSSSH (trisulfane)

M06-2X/STO-3G

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 3085 3085   543 A   2542  
2 A 1033 1033   173 A   860  
3 A 613 613   133 A   480  
4 A 400 400           
5 A 220 220           
6 B 3086 3086   544 B   2542  
7 B 1030 1030   170 B   860  
8 B 618 618   138 B   480  
9 B 417 417           
The calculated vibrational frequencies were scaled by 1

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.