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 3596 2506 A1 1090  
2 A 3452 2829 A1 623  
3 A 2867 2727 A1 140  
4 A 1724 1556 A1 168  
5 A 1551 1270 A2 281  
6 A 1365 212 B1 1153  
7 A 1221 852 B1 369  
8 A 1003 172 B2 831  
9 A 992 757 B2 235  
10 A 609        
11 A 529        
12 A 92        
The calculated vibrational frequencies were scaled by 0.9344

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.