return to home page

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

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

B3PW91/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3598 2508 A1 1090  
2 A 3462 2839 A1 623  
3 A 2825 2685 A1 140  
4 A 1751 1583 A1 168  
5 A 1550 1269 A2 281  
6 A 1364 211 B1 1153  
7 A 1227 858 B1 369  
8 A 1014 183 B2 831  
9 A 1005 770 B2 235  
10 A 624        
11 A 543        
12 A 204        
The calculated vibrational frequencies were scaled by 0.9616

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.