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

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

LSDA/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3588 2498 A1 1090  
2 A1 621 -2 A1 623  
3 A' 2791 2651 A1 140  
4 A1 159 -9 A1 168  
5 A' 1524 1243 A2 281  
6 B1 1173 20 B1 1153  
7 A' 1244 875 B1 369  
8 B2 782 -49 B2 831  
9 A' 540 305 B2 235  
10 A" 992        
11 A" 653        
12 A" 323        
The calculated vibrational frequencies were scaled by 0.9877

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.