return to home page

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

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

PBEPBE/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3601 2511 A1 1090  
2 A1 537 -86 A1 623  
3 A' 2883 2743 A1 140  
4 A1 151 -17 A1 168  
5 A' 1594 1313 A2 281  
6 B1 1082 -71 B1 1153  
7 A' 1248 879 B1 369  
8 B2 700 -131 B2 831  
9 A' 540 305 B2 235  
10 A" 993        
11 A" 660        
12 A" 513        
The calculated vibrational frequencies were scaled by 0.9862

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.