return to home page

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

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

MP2=FULL/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3589 2499 A1 1090  
2 A 3455 2832 A1 623  
3 A 2856 2716 A1 140  
4 A 1739 1571 A1 168  
5 A 1594 1313 A2 281  
6 A 1368 215 B1 1153  
7 A 1233 864 B1 369  
8 A 1030 199 B2 831  
9 A 994 759 B2 235  
10 A 613        
11 A 542        
12 A 277        
The calculated vibrational frequencies were scaled by 0.9471

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.