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Compare vibrational frequencies in CCCBDB for S8 (Octasulfur)

BLYP/aug-cc-pVDZ

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 437 436   -39 A1   475 reference obscure
2 A1 196 196   -22 A1   218  
3 B1 279 279   -132 B1   411  
4 B2 214 214   -29 B2   243  
5 E1 426 425   -46 E1   471  
6 E1 175 174   -17 E1   191  
7 E2 409 408   -67 E2   475  
8 E2 129 128   -24 E2   152  
9 E2 71 71   15 E2   56  
10 E3 332 331   -106 E3   437  
11 E3 227 227   -21 E3   248  
The calculated vibrational frequencies were scaled by 0.9981

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.