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

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

mPW1PW91/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3577 2487 A1 1090  
2 A1 596 -27 A1 623  
3 A' 2844 2704 A1 140  
4 A1 162 -6 A1 168  
5 A' 1567 1286 A2 281  
6 B1 1177 24 B1 1153  
7 A' 1235 866 B1 369  
8 B2 774 -57 B2 831  
9 A' 539 304 B2 235  
10 A" 1001        
11 A" 624        
12 A" 146        
The calculated vibrational frequencies were scaled by 0.9483

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.