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

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

mPW1PW91/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3604 2514 A1 1090  
2 A1 608 -15 A1 623  
3 A' 2834 2694 A1 140  
4 A1 160 -8 A1 168  
5 A' 1528 1247 A2 281  
6 B1 1172 19 B1 1153  
7 A' 1236 867 B1 369  
8 B2 783 -48 B2 831  
9 A' 543 308 B2 235  
10 A" 1009        
11 A" 629        
12 A" 92        
The calculated vibrational frequencies were scaled by 0.9583

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.