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

Compare vibrational frequencies in CCCBDB for C2F6 (hexafluoroethane)

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 1262 -158 A1g 1420  
2 A1g 675 -134 A1g 809  
3 A1g 310 -39 A1g 349  
4 A1u 58 -10 A1u 68  
5 A2u 965 -152 A2u 1117  
6 A2u 590 -124 A2u 714  
7 Eg 1047 -190 Eg 1237  
8 Eg 529 -91 Eg 620  
9 Eg 322 -58 Eg 380  
10 Eu 1066 -185 Eu 1251  
11 Eu 433 -89 Eu 523  
12 Eu 194 -22 Eu 216  
The calculated vibrational frequencies were scaled by 0.9631

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.