return to home page

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

Compare vibrational frequencies in CCCBDB for SF6 (Sulfur Hexafluoride)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 545 -228 A1g 774  
2 Eg 513 -129 Eg 642  
3 T1u 825 -123 T1u 948  
4 T1u 330 -286 T1u 616  
5 T2g 276 -249 T2g 525  
6 T2u 193 -154 T2u 347  
The calculated vibrational frequencies were scaled by 0.9136

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.