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

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

mPW1PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3535 2445 A1 1090  
2 A1 558 -65 A1 623  
3 A' 2848 2708 A1 140  
4 A1 153 -15 A1 168  
5 A' 1603 1322 A2 281  
6 B1 1187 34 B1 1153  
7 A' 1234 865 B1 369  
8 B2 750 -81 B2 831  
9 A' 548 313 B2 235  
10 A" 1046        
11 A" 659        
12 A" 499        
The calculated vibrational frequencies were scaled by 0.9546

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.