return to home page

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

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

B3LYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3508 2418 A1 1090  
2 A 3381 2758 A1 623  
3 A 2833 2693 A1 140  
4 A 1698 1530 A1 168  
5 A 1606 1325 A2 281  
6 A 1393 240 B1 1153  
7 A 1223 854 B1 369  
8 A 1044 213 B2 831  
9 A 1026 791 B2 235  
10 A 650        
11 A 547        
12 A 479        
The calculated vibrational frequencies were scaled by 0.962

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.