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Compare vibrational frequencies in CCCBDB for S8 (Octasulfur)

MP2/6-31G

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 372 356   -119 A1   475 reference obscure
2 A1 163 156   -62 A1   218  
3 B1 347 332   -79 B1   411  
4 B2 193 184   -59 B2   243  
5 E1 371 355   -116 E1   471  
6 E1 148 142   -49 E1   191  
7 E2 384 368   -107 E2   475  
8 E2 119 114   -38 E2   152  
9 E2 54 52   -4 E2   56  
10 E3 365 349   -88 E3   437  
11 E3 190 182   -66 E3   248  
The calculated vibrational frequencies were scaled by 0.9568

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.