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

Compare vibrational frequencies in CCCBDB for C2F6 (hexafluoroethane)

B3LYP/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 1371 -49 A1g 1420  
2 A1g 772 -37 A1g 809  
3 A1g 332 -17 A1g 349  
4 A1u 45 -23 A1u 68  
5 A2u 1078 -39 A2u 1117  
6 A2u 680 -34 A2u 714  
7 Eg 1198 -39 Eg 1237  
8 Eg 588 -32 Eg 620  
9 Eg 359 -21 Eg 380  
10 Eu 1211 -39 Eu 1251  
11 Eu 497 -25 Eu 523  
12 Eu 201 -15 Eu 216  
The calculated vibrational frequencies were scaled by 0.97

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.