return to home page

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

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

MP2=FULL/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3574 2484 A1 1090  
2 A 3433 2810 A1 623  
3 A 2907 2767 A1 140  
4 A 1645 1477 A1 168  
5 A 1597 1316 A2 281  
6 A 1374 221 B1 1153  
7 A 1232 863 B1 369  
8 A 1021 190 B2 831  
9 A 982 747 B2 235  
10 A 609        
11 A 536        
12 A 437        
The calculated vibrational frequencies were scaled by 0.9501

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.