return to home page

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

Compare vibrational frequencies in CCCBDB for SF4 (Sulfur tetrafluoride)

B3LYP/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 668 -223 A1 892  
2 A1 458 -100 A1 558  
3 A1 339 -193 A1 532  
4 A1 104 -124 A1 228  
5 A2 321 -91 A2 412  
6 B1 666 -199 B1 865 B1 B2 switched
7 B1 237 -116 B1 353 B1 B2 switched
8 B2 661 -69 B2 730 B1 B2 switched
9 B2 356 -119 B2 475 B1 B2 switched
The calculated vibrational frequencies were scaled by 0.9613

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.