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 CH₃SeH (Methane selenol)

Data from:
1973Tho:70
CH Thomas "Microwave spectrum, barrier to internal rotation, structure, and dipole moment of methane selenol" J. Chem. Phys. 59(1), 70, 1973

torsion index	Angle	Energy (kJ mol-1)	Energy (cm-1)
1	0	4.19	350
1	15	3.57	299
1	30	2.09	175
1	45	0.61	51
1	60	0.00	0
1	75	0.61	51
1	90	2.09	175
1	105	3.57	299
1	120	4.19	350
1	135	3.57	299
1	150	2.09	175
1	165	0.61	51
1	180	0.00	0
1	195	0.61	51
1	210	2.09	175
1	225	3.57	299
1	240	4.19	350
1	255	3.57	299
1	270	2.09	175
1	285	0.61	51
1	300	0.00	0
1	315	0.61	51
1	330	2.09	175
1	345	3.57	299
1	360	4.19	350

Atoms in torsion 1 are 3, 1, 2, 4
The rotor type is SeH

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