return to home page

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

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

BLYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3504 2414 A1 1090  
2 A 3370 2747 A1 623  
3 A 2810 2670 A1 140  
4 A 1687 1519 A1 168  
5 A 1609 1328 A2 281  
6 A 1393 240 B1 1153  
7 A 1217 848 B1 369  
8 A 1031 200 B2 831  
9 A 1017 782 B2 235  
10 A 654        
11 A 543        
12 A 450        
The calculated vibrational frequencies were scaled by 0.9945

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.