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	hartrees
Energy at 0K	-515.399781
Energy at 298.15K
HF Energy	-514.658495
Nuclear repulsion energy	164.384111

Atom	x (Å)	y (Å)	z (Å)
S1	0.332	1.043	0.000
C2	-0.201	-0.300	1.149
C3	-0.201	-0.300	-1.149
C4	-0.201	-1.328	0.000
H5	-1.190	-0.104	1.559
H6	0.500	-0.489	1.958
H7	-1.190	-0.104	-1.559
H8	0.500	-0.489	-1.958
H9	-1.046	-2.016	0.000
H10	0.720	-1.910	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8456	1.8456	2.4301	2.4621	2.4913	2.4621	2.4913	3.3546	2.9778
C2	1.8456		2.2977	1.5419	1.0883	1.0869	2.8892	3.1904	2.2313	2.1816
C3	1.8456	2.2977		1.5419	2.8892	3.1904	1.0883	1.0869	2.2313	2.1816
C4	2.4301	1.5419	1.5419		2.2149	2.2426	2.2149	2.2426	1.0897	1.0890
H5	2.4621	1.0883	2.8892	2.2149		1.7784	3.1175	3.9205	2.4704	3.0555
H6	2.4913	1.0869	3.1904	2.2426	1.7784		3.9205	3.9158	2.9251	2.4293
H7	2.4621	2.8892	1.0883	2.2149	3.1175	3.9205		1.7784	2.4704	3.0555
H8	2.4913	3.1904	1.0869	2.2426	3.9205	3.9158	1.7784		2.9251	2.4293
H9	3.3546	2.2313	2.2313	1.0897	2.4704	2.9251	2.4704	2.9251		1.7695
H10	2.9778	2.1816	2.1816	1.0890	3.0555	2.4293	3.0555	2.4293	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.223	S1	C2	H5	111.486
S1	C2	H6	113.799	S1	C3	C4	91.223
S1	C3	H7	111.486	S1	C3	H8	113.799
C2	S1	C3	76.996	C2	C4	C3	96.333
C2	C4	H9	114.875	C2	C4	H10	110.866
C3	C4	H9	114.875	C3	C4	H10	110.866
C4	C2	H5	113.604	C4	C2	H6	116.023
C4	C3	H7	113.604	C4	C3	H8	116.023
H5	C2	H6	109.683	H7	C3	H8	109.683
H9	C4	H10	108.622

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: CCSD/aug-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 C3H6S (Thietane)

using model chemistry: CCSD/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆S (Thietane)