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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 514 -260 A1g 774  
2 Eg 502 -140 Eg 642  
3 T1u 745 -202 T1u 948  
4 T1u 362 -254 T1u 616  
5 T2g 306 -219 T2g 525  
6 T2u 205 -142 T2u 347  
The calculated vibrational frequencies were scaled by 0.976

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.