return to home page

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

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

HF/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3605 2515 A1 1090  
2 A 3476 2853 A1 623  
3 A 2860 2720 A1 140  
4 A 1787 1619 A1 168  
5 A 1606 1325 A2 281  
6 A 1407 254 B1 1153  
7 A 1239 870 B1 369  
8 A 1073 242 B2 831  
9 A 1045 810 B2 235  
10 A 607        
11 A 564        
12 A 144        
The calculated vibrational frequencies were scaled by 0.9101

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.