return to home page

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

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

CISD/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3556 2466 A1 1090  
2 A 3434 2811 A1 623  
3 A 2879 2739 A1 140  
4 A 1772 1604 A1 168  
5 A 1574 1293 A2 281  
6 A 1384 231 B1 1153  
7 A 1237 868 B1 369  
8 A 1032 201 B2 831  
9 A 1017 782 B2 235  
10 A 605        
11 A 543        
12 A 145        
The calculated vibrational frequencies were scaled by 0.9258

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.