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Compare vibrational frequencies in CCCBDB for S8 (Octasulfur)

mPW1PW91/3-21G

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 410 392   -83 A1   475 reference obscure
2 A1 167 160   -58 A1   218  
3 B1 345 329   -82 B1   411  
4 B2 186 177   -66 B2   243  
5 E1 408 390   -81 E1   471  
6 E1 150 143   -48 E1   191  
7 E2 416 397   -78 E2   475  
8 E2 118 113   -39 E2   152  
9 E2 53 50   -6 E2   56  
10 E3 379 362   -75 E3   437  
11 E3 190 181   -67 E3   248  
The calculated vibrational frequencies were scaled by 0.9546

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.