return to home page

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

Compare vibrational frequencies in CCCBDB for SF6 (Sulfur Hexafluoride)

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 559 -215 A1g 774  
2 Eg 536 -105 Eg 642  
3 T1u 850 -98 T1u 948  
4 T1u 343 -273 T1u 616  
5 T2g 284 -241 T2g 525  
6 T2u 199 -148 T2u 347  
The calculated vibrational frequencies were scaled by 0.8924

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.