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	hartrees
Energy at 0K	-398.386369
Energy at 298.15K	-398.386117
HF Energy	-398.107102
Nuclear repulsion energy	6.338600

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.078
H2	0.000	0.000	-1.255

	S1	H2
S1		1.3334
H2	1.3334

All results from a given calculation for HS (Mercapto radical)

using model chemistry: CCSD=FULL/aug-cc-pV(T+d)Z

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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