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

Compare vibrational frequencies in CCCBDB for C2F6 (hexafluoroethane)

BLYP/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 1321 -99 A1g 1420  
2 A1g 753 -56 A1g 809  
3 A1g 327 -22 A1g 349  
4 A1u 41 -27 A1u 68  
5 A2u 1053 -64 A2u 1117  
6 A2u 666 -48 A2u 714  
7 Eg 1155 -82 Eg 1237  
8 Eg 576 -44 Eg 620  
9 Eg 353 -27 Eg 380  
10 Eu 1168 -83 Eu 1251  
11 Eu 489 -34 Eu 523  
12 Eu 200 -16 Eu 216  
The calculated vibrational frequencies were scaled by 1.0016

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.