National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

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II.B.6.

Experimental Barriers to Internal Rotation for C₂H₆⁺ (ethane cation)

Data from:
Gurvich
Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
V3=1024 cm^-1

torsion index	Angle	Energy (kJ mol-1)	Energy (cm-1)
1	0	12.25	1024
1	15	10.46	874
1	30	6.12	512
1	45	1.79	150
1	60	0.00	0
1	75	1.79	150
1	90	6.12	512
1	105	10.46	874
1	120	12.25	1024
1	135	10.46	874
1	150	6.12	512
1	165	1.79	150
1	180	0.00	0
1	195	1.79	150
1	210	6.12	512
1	225	10.46	874
1	240	12.25	1024
1	255	10.46	874
1	270	6.12	512
1	285	1.79	150
1	300	0.00	0
1	315	1.79	150
1	330	6.12	512
1	345	10.46	874
1	360	12.25	1024

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

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