return to home page

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

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

MP2=FULL/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3592 2502 A1 1090  
2 A 3447 2824 A1 623  
3 A 2899 2759 A1 140  
4 A 1689 1521 A1 168  
5 A 1556 1275 A2 281  
6 A 1357 204 B1 1153  
7 A 1219 850 B1 369  
8 A 1007 176 B2 831  
9 A 982 747 B2 235  
10 A 593        
11 A 533        
12 A 149        
The calculated vibrational frequencies were scaled by 0.9392

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.