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

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

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3416 2326 A1 1090  
2 A 3229 2606 A1 623  
3 A 2857 2717 A1 140  
4 A 1690 1522 A1 168  
5 A 1553 1272 A2 281  
6 A 1309 156 B1 1153  
7 A 1141 772 B1 369  
8 A 979 148 B2 831  
9 A 858 623 B2 235  
10 A 521        
11 A 477        
12 A 384        
The calculated vibrational frequencies were scaled by 0.8789

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.