return to home page

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

Compare vibrational frequencies in CCCBDB for SO2F2 (Sulfuryl fluoride)

B1B95/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 899 -370 A1 1269  
2 A1 660 -188 A1 848  
3 A1 345 -199 A1 544  
4 A1 224 -161 A1 385  
5 A2 223 -165 A2 388  
6 B1 712 -173 B1 885 B1 & B2 switched
7 B1 317 -222 B1 539 B1 & B2 switched
8 B2 1015 -487 B2 1502 B1 & B2 switched
9 B2 336 -217 B2 553 B1 & B2 switched
The calculated vibrational frequencies were scaled by 0.9537

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.