return to home page

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

Compare vibrational frequencies in CCCBDB for S8 (Octasulfur)

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 340 -135 A1 475 reference obscure
2 A1 148 -70 A1 218  
3 B1 312 -99 B1 411  
4 B2 178 -65 B2 243  
5 E1 339 -132 E1 471  
6 E1 134 -57 E1 191  
7 E2 352 -123 E2 475  
8 E2 111 -41 E2 152  
9 E2 48 -8 E2 56  
10 E3 331 -106 E3 437  
11 E3 176 -72 E3 248  
The calculated vibrational frequencies were scaled by 0.9631

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.