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

Compare vibrational frequencies in CCCBDB for C2F6 (hexafluoroethane)

B3PW91/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 1379 -41 A1g 1420  
2 A1g 777 -32 A1g 809  
3 A1g 332 -17 A1g 349  
4 A1u 48 -20 A1u 68  
5 A2u 1082 -35 A2u 1117  
6 A2u 683 -31 A2u 714  
7 Eg 1208 -29 Eg 1237  
8 Eg 590 -30 Eg 620  
9 Eg 360 -20 Eg 380  
10 Eu 1223 -28 Eu 1251  
11 Eu 499 -24 Eu 523  
12 Eu 198 -18 Eu 216  
The calculated vibrational frequencies were scaled by 0.965

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.