return to home page

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

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

B3LYP/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3605 2515 A1 1090  
2 A 3457 2834 A1 623  
3 A 2912 2772 A1 140  
4 A 1646 1478 A1 168  
5 A 1580 1299 A2 281  
6 A 1361 208 B1 1153  
7 A 1225 856 B1 369  
8 A 1015 184 B2 831  
9 A 995 760 B2 235  
10 A 642        
11 A 529        
12 A 511        
The calculated vibrational frequencies were scaled by 0.9612

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.