National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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II.B.6.

Experimental Barriers to Internal Rotation for C2F6 (hexafluoroethane)

Data from:
JANAF
Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1.
V3=16.6 +- 3 kJ mol-1, Ired = 7.32E-39 gm cm2
torsion index Angle Energy (kJ mol-1) Energy (cm-1)
1 0 16.57 1385
1 15 14.14 1182
1 30 8.28 692
1 45 2.43 203
1 60 0.00 0
1 75 2.43 203
1 90 8.28 692
1 105 14.14 1182
1 120 16.57 1385
1 135 14.14 1182
1 150 8.28 692
1 165 2.43 203
1 180 0.00 0
1 195 2.43 203
1 210 8.28 692
1 225 14.14 1182
1 240 16.57 1385
1 255 14.14 1182
1 270 8.28 692
1 285 2.43 203
1 300 0.00 0
1 315 2.43 203
1 330 8.28 692
1 345 14.14 1182
1 360 16.57 1385

Atoms in torsion 1 are 3, 1, 2, 6
The rotor type is CF3

picture of hexafluoroethane

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