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Compare vibrational frequencies in CCCBDB for S8 (Octasulfur)

LSDA/6-311G*

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 462 454   -21 A1   475 reference obscure
2 A1 210 207   -11 A1   218  
3 B1 320 315   -96 B1   411  
4 B2 228 224   -19 B2   243  
5 E1 450 443   -28 E1   471  
6 E1 188 185   -6 E1   191  
7 E2 442 435   -40 E2   475  
8 E2 134 132   -20 E2   152  
9 E2 76 74   18 E2   56  
10 E3 369 363   -74 E3   437  
11 E3 243 239   -9 E3   248  
The calculated vibrational frequencies were scaled by 0.9837

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.