return to home page

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

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

HF/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3602 2512 A1 1090  
2 A 3469 2846 A1 623  
3 A 2890 2750 A1 140  
4 A 1777 1609 A1 168  
5 A 1603 1322 A2 281  
6 A 1398 245 B1 1153  
7 A 1238 869 B1 369  
8 A 1063 232 B2 831  
9 A 1044 809 B2 235  
10 A 600        
11 A 559        
12 A 243        
The calculated vibrational frequencies were scaled by 0.9042

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.