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

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

mPW1PW91/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3605 2515 A1 1090  
2 A1 592 -31 A1 623  
3 A' 2864 2724 A1 140  
4 A1 163 -5 A1 168  
5 A' 1555 1274 A2 281  
6 B1 1122 -31 B1 1153  
7 A' 1229 860 B1 369  
8 B2 780 -51 B2 831  
9 A' 542 307 B2 235  
10 A" 997        
11 A" 614        
12 A" 267        
The calculated vibrational frequencies were scaled by 0.9518

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.