return to home page

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

Compare vibrational frequencies in CCCBDB for SF6 (Sulfur Hexafluoride)

PBEPBE/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 564 -209 A1g 774  
2 Eg 534 -108 Eg 642  
3 T1u 813 -134 T1u 948  
4 T1u 360 -255 T1u 616  
5 T2g 303 -222 T2g 525  
6 T2u 195 -152 T2u 347  
The calculated vibrational frequencies were scaled by 0.9862

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.