return to home page

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

Compare vibrational frequencies in CCCBDB for SF6 (Sulfur Hexafluoride)

LSDA/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 567 -207 A1g 774  
2 Eg 537 -104 Eg 642  
3 T1u 856 -91 T1u 948  
4 T1u 341 -275 T1u 616  
5 T2g 283 -242 T2g 525  
6 T2u 198 -149 T2u 347  
The calculated vibrational frequencies were scaled by 0.8955

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.