return to home page

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

Compare vibrational frequencies in CCCBDB for CBr2F2 (Methane, dibromodifluoro-)

MP2/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3597 2507 A1 1090  
2 A 3463 2840 A1 623  
3 A 2864 2724 A1 140  
4 A 1742 1574 A1 168  
5 A 1599 1318 A2 281  
6 A 1372 219 B1 1153  
7 A 1235 866 B1 369  
8 A 1033 202 B2 831  
9 A 995 760 B2 235  
10 A 613        
11 A 543        
12 A 295        
The calculated vibrational frequencies were scaled by 0.9503

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.