National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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II.B.6.

Experimental Barriers to Internal Rotation for C2H5F (fluoroethane)

Data from:
1955Kra/Dai:184
J Kraitchman, BP Dailey "The Microwave Spectrum of Ethyl Fluoride" J. Chem. Phys. 23, 184, 1955
V3=1400 +- 50 cm-1
torsion index Angle Energy (kJ mol-1) Energy (cm-1)
1 0 17.82 1490
1 15 15.21 1272
1 30 8.91 745
1 45 2.61 218
1 60 0.00 0
1 75 2.61 218
1 90 8.91 745
1 105 15.21 1272
1 120 17.82 1490
1 135 15.21 1272
1 150 8.91 745
1 165 2.61 218
1 180 0.00 0
1 195 2.61 218
1 210 8.91 745
1 225 15.21 1272
1 240 17.82 1490
1 255 15.21 1272
1 270 8.91 745
1 285 2.61 218
1 300 0.00 0
1 315 2.61 218
1 330 8.91 745
1 345 15.21 1272
1 360 17.82 1490

Atoms in torsion 1 are 3, 1, 2, 6
The rotor type is CH3

picture of fluoroethane

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