return to home page

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

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

HF/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3532 2442 A1 1090  
2 A 3416 2793 A1 623  
3 A 2900 2760 A1 140  
4 A 1731 1563 A1 168  
5 A 1636 1355 A2 281  
6 A 1424 271 B1 1153  
7 A 1231 862 B1 369  
8 A 1095 264 B2 831  
9 A 1047 812 B2 235  
10 A 648        
11 A 562        
12 A 496        
The calculated vibrational frequencies were scaled by 0.9056

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.