return to home page

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

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

LSDA/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3578 2488 A1 1090  
2 A1 556 -67 A1 623  
3 A' 2855 2715 A1 140  
4 A1 158 -10 A1 168  
5 A' 1567 1286 A2 281  
6 B1 1134 -19 B1 1153  
7 A' 1268 899 B1 369  
8 B2 731 -100 B2 831  
9 A' 540 305 B2 235  
10 A" 998        
11 A" 687        
12 A" 550        
The calculated vibrational frequencies were scaled by 0.9797

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.