return to home page

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

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

HSEh1PBE/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3580 2490 A1 1090  
2 A1 597 -26 A1 623  
3 A' 2842 2702 A1 140  
4 A1 163 -5 A1 168  
5 A' 1566 1285 A2 281  
6 B1 1179 26 B1 1153  
7 A' 1237 868 B1 369  
8 B2 775 -56 B2 831  
9 A' 539 304 B2 235  
10 A" 1002        
11 A" 627        
12 A" 139        
The calculated vibrational frequencies were scaled by 0.951

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.