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

Compare vibrational frequencies in CCCBDB for C2F6 (hexafluoroethane)

LSDA/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 1375 -45 A1g 1420  
2 A1g 790 -19 A1g 809  
3 A1g 331 -18 A1g 349  
4 A1u 48 -20 A1u 68  
5 A2u 1096 -21 A2u 1117  
6 A2u 681 -33 A2u 714  
7 Eg 1200 -37 Eg 1237  
8 Eg 589 -31 Eg 620  
9 Eg 354 -26 Eg 380  
10 Eu 1228 -22 Eu 1251  
11 Eu 491 -32 Eu 523  
12 Eu 195 -21 Eu 216  
The calculated vibrational frequencies were scaled by 0.9839

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.