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

Compare vibrational frequencies in CCCBDB for C2F6 (hexafluoroethane)

B1B95/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 1387 -33 A1g 1420  
2 A1g 781 -28 A1g 809  
3 A1g 325 -24 A1g 349  
4 A1u 41 -27 A1u 68  
5 A2u 1095 -22 A2u 1117  
6 A2u 676 -38 A2u 714  
7 Eg 1231 -6 Eg 1237  
8 Eg 588 -32 Eg 620  
9 Eg 353 -27 Eg 380  
10 Eu 1244 -6 Eu 1251  
11 Eu 490 -32 Eu 523  
12 Eu 186 -30 Eu 216  
The calculated vibrational frequencies were scaled by 0.9548

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.