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	hartrees
Energy at 0K	-477.503955
Energy at 298.15K
HF Energy	-476.806231
Nuclear repulsion energy	107.757288

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.677	0.000
C2	0.000	0.832	0.000
S3	-0.754	-0.831	0.000
H4	1.990	1.657	0.000
H5	1.845	0.133	0.884
H6	1.845	0.133	-0.884
H7	-0.328	1.372	0.885
H8	-0.328	1.372	-0.885
H9	-2.032	-0.428	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5196	2.7216	1.0900	1.0901	1.0901	2.1563	2.1563	3.7118
C2	1.5196		1.8262	2.1540	2.1619	2.1619	1.0872	1.0872	2.3909
S3	2.7216	1.8262		3.7037	2.9090	2.9090	2.4119	2.4119	1.3400
H4	1.0900	2.1540	3.7037		1.7677	1.7677	2.4975	2.4975	4.5300
H5	1.0901	2.1619	2.9090	1.7677		1.7672	2.5012	3.0634	4.0153
H6	1.0901	2.1619	2.9090	1.7677	1.7672		3.0634	2.5012	4.0153
H7	2.1563	1.0872	2.4119	2.4975	2.5012	3.0634		1.7703	2.6317
H8	2.1563	1.0872	2.4119	2.4975	3.0634	2.5012	1.7703		2.6317
H9	3.7118	2.3909	1.3400	4.5300	4.0153	4.0153	2.6317	2.6317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.520	C1	C2	H7	110.527
C1	C2	H8	110.527	C2	C1	H4	110.176
C2	C1	H5	110.794	C2	C1	H6	110.794
C2	S3	H9	96.876	S3	C2	H7	109.113
S3	C2	H8	109.113	H4	C1	H5	108.347
H4	C1	H6	108.347	H5	C1	H6	108.300
H7	C2	H8	109.011

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: QCISD(T)=FULL/daug-cc-pVTZ

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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All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: QCISD(T)=FULL/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂SH (ethanethiol)