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Compare vibrational frequencies in CCCBDB for S8 (Octasulfur)

B3LYP/SDD

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 A1 387 372   -103 A1   475 reference obscure
2 A1 162 156   -62 A1   218  
3 B1 299 287   -124 B1   411  
4 B2 180 173   -70 B2   243  
5 E1 384 369   -102 E1   471  
6 E1 144 139   -52 E1   191  
7 E2 388 373   -102 E2   475  
8 E2 112 108   -44 E2   152  
9 E2 51 49   -7 E2   56  
10 E3 342 329   -108 E3   437  
11 E3 185 178   -70 E3   248  
The calculated vibrational frequencies were scaled by 0.9613

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.