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

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

mPW1PW91/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3614 2524 A1 1090  
2 A1 614 -9 A1 623  
3 A' 2838 2698 A1 140  
4 A1 158 -10 A1 168  
5 A' 1556 1275 A2 281  
6 B1 1148 -5 B1 1153  
7 A' 1234 865 B1 369  
8 B2 787 -44 B2 831  
9 A' 546 311 B2 235  
10 A" 1011        
11 A" 625        
12 A" 209        
The calculated vibrational frequencies were scaled by 0.9592

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.