return to home page

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

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

B1B95/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3533 2443 A1 1090  
2 A1 570 -53 A1 623  
3 A' 2847 2707 A1 140  
4 A1 159 -9 A1 168  
5 A' 1601 1320 A2 281  
6 B1 1165 12 B1 1153  
7 A' 1232 863 B1 369  
8 B2 784 -47 B2 831  
9 A' 545 310 B2 235  
10 A" 1046        
11 A" 655        
12 A" 498        
The calculated vibrational frequencies were scaled by 0.9549

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.