National Institute of Standards and Technology

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

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
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XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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II.B.6.

Experimental Barriers to Internal Rotation for ClSSCl (Disulfur dichloride)

torsion index	Angle	Energy (kJ mol-1)	Energy (cm-1)
1	0	43.93	3672
1	15	41.65	3482
1	30	35.15	2938
1	45	25.50	2132
1	60	14.64	1224
1	75	5.21	436
1	90	0.00	0
1	105	1.07	89
1	120	8.79	734
1	135	21.36	1785
1	150	35.15	2938
1	165	45.79	3828
1	180	49.79	4162
1	195	45.79	3828
1	210	35.15	2938
1	225	21.36	1785
1	240	8.79	734
1	255	1.07	89
1	270	0.00	0
1	285	5.21	436
1	300	14.64	1224
1	315	25.50	2132
1	330	35.15	2938
1	345	41.65	3482
1	360	43.93	3672

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

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