return to home page

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

Compare vibrational frequencies in CCCBDB for C2Cl2+ (dichloroacetylene cation)

HF/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Σg 2150 43 Σg+ 2107  
2 Σg 418 -86 Σg+ 504  
3 Σu 873        
4 Πg 430 112 Πg 318  
5 Πg 425 107 Πg 318  
6 Πu 182 -51 Πu 233  
7 Πu 163 -70 Πu 233  
The calculated vibrational frequencies were scaled by 0.8999

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.