return to home page

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

Compare vibrational frequencies in CCCBDB for C2F6 (hexafluoroethane)

HSEh1PBE/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 1389 -31 A1g 1420  
2 A1g 780 -29 A1g 809  
3 A1g 331 -18 A1g 349  
4 A1u 47 -21 A1u 68  
5 A2u 1094 -23 A2u 1117  
6 A2u 677 -37 A2u 714  
7 Eg 1229 -8 Eg 1237  
8 Eg 589 -31 Eg 620  
9 Eg 357 -23 Eg 380  
10 Eu 1241 -10 Eu 1251  
11 Eu 492 -31 Eu 523  
12 Eu 196 -20 Eu 216  
The calculated vibrational frequencies were scaled by 0.951

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.