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Compare vibrational frequencies in CCCBDB for S8 (Octasulfur)

HF/LANL2DZ

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 405 365   -110 A1   475 reference obscure
2 A1 180 162   -56 A1   218  
3 B1 438 394   -17 B1   411  
4 B2 218 196   -47 B2   243  
5 E1 407 366   -105 E1   471  
6 E1 161 145   -46 E1   191  
7 E2 434 390   -85 E2   475  
8 E2 137 124   -28 E2   152  
9 E2 48 43   -13 E2   56  
10 E3 441 397   -40 E3   437  
11 E3 204 183   -65 E3   248  
The calculated vibrational frequencies were scaled by 0.8999

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.