return to home page

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

Compare vibrational frequencies in CCCBDB for SF4 (Sulfur tetrafluoride)

HF/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 861 -31 A1 892  
2 A1 607 49 A1 558  
3 A1 472 -60 A1 532  
4 A1 145 -83 A1 228  
5 A2 425 13 A2 412  
6 B1 915 51 B1 865 B1 B2 switched
7 B1 344 -9 B1 353 B1 B2 switched
8 B2 839 109 B2 730 B1 B2 switched
9 B2 473 -2 B2 475 B1 B2 switched
The calculated vibrational frequencies were scaled by 0.9056

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.