return to home page

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

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

PBEPBE/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3393 2303 A1 1090  
2 A1 545 -78 A1 623  
3 A' 2706 2566 A1 140  
4 A1 152 -16 A1 168  
5 A' 1538 1257 A2 281  
6 B1 1107 -46 B1 1153  
7 A' 1182 813 B1 369  
8 B2 714 -117 B2 831  
9 A' 521 286 B2 235  
10 A" 989        
11 A" 638        
12 A" 456        
The calculated vibrational frequencies were scaled by 0.9535

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.