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

Compare vibrational frequencies in CCCBDB for C2F6 (hexafluoroethane)

LSDA/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 1404 -16 A1g 1420  
2 A1g 798 -11 A1g 809  
3 A1g 334 -15 A1g 349  
4 A1u 29 -39 A1u 68  
5 A2u 1122 5 A2u 1117  
6 A2u 683 -31 A2u 714  
7 Eg 1246 9 Eg 1237  
8 Eg 596 -24 Eg 620  
9 Eg 355 -25 Eg 380  
10 Eu 1268 17 Eu 1251  
11 Eu 495 -27 Eu 523  
12 Eu 190 -26 Eu 216  
The calculated vibrational frequencies were scaled by 0.9813

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.