return to home page

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

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

LSDA/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3587 2497 A1 1090  
2 A1 600 -23 A1 623  
3 A' 2832 2692 A1 140  
4 A1 164 -4 A1 168  
5 A' 1521 1240 A2 281  
6 B1 1141 -12 B1 1153  
7 A' 1242 873 B1 369  
8 B2 780 -51 B2 831  
9 A' 536 301 B2 235  
10 A" 973        
11 A" 632        
12 A" 332        
The calculated vibrational frequencies were scaled by 0.9839

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.