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

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

B3LYP/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3595 2505 A1 1090  
2 A 3456 2833 A1 623  
3 A 2835 2695 A1 140  
4 A 1765 1597 A1 168  
5 A 1557 1276 A2 281  
6 A 1376 223 B1 1153  
7 A 1225 856 B1 369  
8 A 1013 182 B2 831  
9 A 1006 771 B2 235  
10 A 624        
11 A 541        
12 A 153        
The calculated vibrational frequencies were scaled by 0.9608

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.