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	hartrees
Energy at 0K	-590.407336
Energy at 298.15K
HF Energy	-589.758588
Nuclear repulsion energy	308.869133

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.523	0.000
C2	0.073	-1.747	0.000
C3	0.402	-0.946	1.293
C4	0.402	-0.946	-1.293
C5	-0.406	0.378	1.375
C6	-0.406	0.378	-1.375
H7	0.639	-2.691	0.000
H8	-1.001	-2.001	0.000
H9	-1.485	0.161	1.361
H10	-1.485	0.161	-1.361
H11	0.167	-1.563	2.176
H12	0.167	-1.563	-2.176
H13	1.477	-0.711	1.314
H14	1.477	-0.711	-1.314
H15	-0.174	0.916	-2.304
H16	-0.174	0.916	2.304

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2708	2.8164	2.8164	1.8348	1.8348	4.2625	3.6639	2.4321	2.4321	3.7799	3.7799	2.9833	2.9833	2.3894	2.3894
C2	3.2708		1.5565	1.5565	2.5755	2.5755	1.1011	1.1033	2.8135	2.8135	2.1858	2.1858	2.1848	2.1848	3.5300	3.5300
C3	2.8164	1.5565		2.5867	1.5534	3.0862	2.1850	2.1808	2.1886	3.4399	1.1022	3.5316	1.1004	2.8302	4.0918	2.1956
C4	2.8164	1.5565	2.5867		3.0862	1.5534	2.1850	2.1808	3.4399	2.1886	3.5316	1.1022	2.8302	1.1004	2.1956	4.0918
C5	1.8348	2.5755	1.5534	3.0862		2.7494	3.5215	2.8115	1.1004	2.9490	2.1767	4.0869	2.1761	3.4586	3.7255	1.0990
C6	1.8348	2.5755	3.0862	1.5534	2.7494		3.5215	2.8115	2.9490	1.1004	4.0869	2.1767	3.4586	2.1761	1.0990	3.7255
H7	4.2625	1.1011	2.1850	2.1850	3.5215	3.5215		1.7788	3.8070	3.8070	2.4960	2.4960	2.5205	2.5205	4.3567	4.3567
H8	3.6639	1.1033	2.1808	2.1808	2.8115	2.8115	1.7788		2.6001	2.6001	2.5084	2.5084	3.0877	3.0877	3.8085	3.8085
H9	2.4321	2.8135	2.1886	3.4399	1.1004	2.9490	3.8070	2.6001		2.7228	2.5224	4.2676	3.0876	4.0854	3.9658	1.7829
H10	2.4321	2.8135	3.4399	2.1886	2.9490	1.1004	3.8070	2.6001	2.7228		4.2676	2.5224	4.0854	3.0876	1.7829	3.9658
H11	3.7799	2.1858	1.1022	3.5316	2.1767	4.0869	2.4960	2.5084	2.5224	4.2676		4.3520	1.7845	3.8241	5.1318	2.5054
H12	3.7799	2.1858	3.5316	1.1022	4.0869	2.1767	2.4960	2.5084	4.2676	2.5224	4.3520		3.8241	1.7845	2.5054	5.1318
H13	2.9833	2.1848	1.1004	2.8302	2.1761	3.4586	2.5205	3.0877	3.0876	4.0854	1.7845	3.8241		2.6285	4.2972	2.5202
H14	2.9833	2.1848	2.8302	1.1004	3.4586	2.1761	2.5205	3.0877	4.0854	3.0876	3.8241	1.7845	2.6285		2.5202	4.2972
H15	2.3894	3.5300	4.0918	2.1956	3.7255	1.0990	4.3567	3.8085	3.9658	1.7829	5.1318	2.5054	4.2972	2.5202		4.6089
H16	2.3894	3.5300	2.1956	4.0918	1.0990	3.7255	4.3567	3.8085	1.7829	3.9658	2.5054	5.1318	2.5202	4.2972	4.6089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.185	S1	C5	H9	109.348
S1	C5	H16	106.349	S1	C6	C4	112.185
S1	C6	H10	109.348	S1	C6	H15	106.349
C2	C3	C5	111.819	C2	C3	H11	109.410
C2	C3	H13	109.434	C2	C4	C6	111.819
C2	C4	H12	109.410	C2	C4	H14	109.434
C3	C2	C4	112.389	C3	C2	H7	109.411
C3	C2	H8	108.958	C3	C5	H9	109.938
C3	C5	H16	110.573	C4	C2	H7	109.411
C4	C2	H8	108.958	C4	C6	H10	109.938
C4	C6	H15	110.573	C5	S1	C6	97.049
C5	C3	H11	108.912	C5	C3	H13	108.970
C6	C4	H12	108.912	C6	C4	H14	108.970
H7	C2	H8	107.594	H9	C5	H16	108.318
H10	C6	H15	108.318	H11	C3	H13	108.223
H12	C4	H14	108.223

All results from a given calculation for C₅H₁₀S (2H-Thiopyran, tetrahydro-)

using model chemistry: QCISD/3-21G*

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 C5H10S (2H-Thiopyran, tetrahydro-)

using model chemistry: QCISD/3-21G*

States and conformations

All results from a given calculation for C₅H₁₀S (2H-Thiopyran, tetrahydro-)