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Compare vibrational frequencies in CCCBDB for S8 (Octasulfur)

MP2/CEP-121G

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 380 371   -104 A1   475 reference obscure
2 A1 164 160   -58 A1   218  
3 B1 360 352   -59 B1   411  
4 B2 192 188   -55 B2   243  
5 E1 379 370   -101 E1   471  
6 E1 150 146   -45 E1   191  
7 E2 394 384   -91 E2   475  
8 E2 119 116   -36 E2   152  
9 E2 57 55   -1 E2   56  
10 E3 377 367   -70 E3   437  
11 E3 191 186   -62 E3   248  
The calculated vibrational frequencies were scaled by 0.976

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.