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Compare vibrational frequencies in CCCBDB for S8 (Octasulfur)

PBEPBE/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 452 431   -44 A1   475 reference obscure
2 A1 211 202   -16 A1   218  
3 B1 286 272   -139 B1   411  
4 B2 231 220   -23 B2   243  
5 E1 439 418   -53 E1   471  
6 E1 188 179   -12 E1   191  
7 E2 424 404   -71 E2   475  
8 E2 136 130   -22 E2   152  
9 E2 73 69   13 E2   56  
10 E3 340 325   -112 E3   437  
11 E3 246 234   -14 E3   248  
The calculated vibrational frequencies were scaled by 0.9535

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.