return to home page

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

Compare vibrational frequencies in CCCBDB for H2S2 (HSSH)

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 2572 16 A 2556  
2 A 888 6 A 882  
3 A 540 26 A 515  
4 A 324 -93 A 417  
5 B 2576 17 B 2559  
6 B 897 19 B 878  
The calculated vibrational frequencies were scaled by 0.9136

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.