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

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

PBEPBE/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3607 2517 A1 1090  
2 A1 602 -21 A1 623  
3 A' 2816 2676 A1 140  
4 A1 154 -14 A1 168  
5 A' 1546 1265 A2 281  
6 B1 1108 -45 B1 1153  
7 A' 1226 857 B1 369  
8 B2 744 -87 B2 831  
9 A' 541 306 B2 235  
10 A" 989        
11 A" 636        
12 A" 189        
The calculated vibrational frequencies were scaled by 0.9931

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.