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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for S8 (Octasulfur)

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -475 A1 475 reference obscure
2   -218 A1 218  
3   -411 B1 411  
4   -243 B2 243  
5   -471 E1 471  
6   -191 E1 191  
7   -475 E2 475  
8   -152 E2 152  
9   -56 E2 56  
10   -437 E3 437  
11   -248 E3 248  
The calculated vibrational frequencies were scaled by 0.974

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.