return to home page

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

Compare vibrational frequencies in CCCBDB for SO2F2 (Sulfuryl fluoride)

MP2/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 976 -293 A1 1269  
2 A1 546 -302 A1 848  
3 A1 322 -222 A1 544  
4 A1 201 -184 A1 385  
5 A2 208 -180 A2 388  
6 B1 559 -326 B1 885 B1 & B2 switched
7 B1 299 -240 B1 539 B1 & B2 switched
8 B2 1111 -391 B2 1502 B1 & B2 switched
9 B2 311 -242 B2 553 B1 & B2 switched
The calculated vibrational frequencies were scaled by 0.9663

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.