return to home page

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

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

LSDA/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1105 15 A1 1090  
2 A1 590 -33 A1 623  
3 A1 337 197 A1 140  
4 A1 164 -4 A1 168  
5 A2 248 -33 A2 281  
6 B1 1208 55 B1 1153  
7 B1 337 -32 B1 369  
8 B2 786 -45 B2 831  
9 B2 315 80 B2 235  
The calculated vibrational frequencies were scaled by 0.9836

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.