return to home page

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

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

HF/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1126 36 A1 1090  
2 A1 611 -12 A1 623  
3 A1 332 192 A1 140  
4 A1 168 -0 A1 168  
5 A2 279 -2 A2 281  
6 B1 1216 63 B1 1153  
7 B1 356 -13 B1 369  
8 B2 824 -7 B2 831  
9 B2 321 86 B2 235  
The calculated vibrational frequencies were scaled by 0.9026

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.