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Compare vibrational frequencies in CCCBDB for S8 (Octasulfur)

B97D3/cc-pVTZ

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 455 448   -27 A1   475 reference obscure
2 A1 208 205   -13 A1   218  
3 B1 308 304   -107 B1   411  
4 B2 232 228   -15 B2   243  
5 E1 443 437   -34 E1   471  
6 E1 183 181   -10 E1   191  
7 E2 427 421   -54 E2   475  
8 E2 138 136   -16 E2   152  
9 E2 68 67   11 E2   56  
10 E3 355 350   -87 E3   437  
11 E3 242 239   -9 E3   248  
The calculated vibrational frequencies were scaled by 0.986

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.