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Compare vibrational frequencies in CCCBDB for S8 (Octasulfur)

PBEPBEultrafine/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 456 448   -27 A1   475 reference obscure
2 A1 211 207   -11 A1   218  
3 B1 317 311   -100 B1   411  
4 B2 231 227   -16 B2   243  
5 E1 445 437   -34 E1   471  
6 E1 187 184   -7 E1   191  
7 E2 436 429   -46 E2   475  
8 E2 135 133   -19 E2   152  
9 E2 75 73   17 E2   56  
10 E3 363 357   -80 E3   437  
11 E3 243 239   -9 E3   248  
The calculated vibrational frequencies were scaled by 0.9835

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.