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	hartrees
Energy at 0K	-515.400746
Energy at 298.15K
HF Energy	-514.658466
Nuclear repulsion energy	164.345995

Atom	x (Å)	y (Å)	z (Å)
S1	0.333	1.043	0.000
C2	-0.201	-0.300	1.149
C3	-0.201	-0.300	-1.149
C4	-0.201	-1.329	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	-1.047	-2.016	0.000
H10	0.720	-1.910	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8461	1.8461	2.4305	2.4627	2.4918	2.4627	2.4918	3.3552	2.9783
C2	1.8461		2.2982	1.5422	1.0885	1.0871	2.8898	3.1911	2.2316	2.1820
C3	1.8461	2.2982		1.5422	2.8898	3.1911	1.0885	1.0871	2.2316	2.1820
C4	2.4305	1.5422	1.5422		2.2153	2.2431	2.2153	2.2431	1.0899	1.0892
H5	2.4627	1.0885	2.8898	2.2153		1.7787	3.1180	3.9213	2.4708	3.0561
H6	2.4918	1.0871	3.1911	2.2431	1.7787		3.9213	3.9168	2.9256	2.4298
H7	2.4627	2.8898	1.0885	2.2153	3.1180	3.9213		1.7787	2.4708	3.0561
H8	2.4918	3.1911	1.0871	2.2431	3.9213	3.9168	1.7787		2.9256	2.4298
H9	3.3552	2.2316	2.2316	1.0899	2.4708	2.9256	2.4708	2.9256		1.7698
H10	2.9783	2.1820	2.1820	1.0892	3.0561	2.4298	3.0561	2.4298	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.219	S1	C2	H5	111.487
S1	C2	H6	113.794	S1	C3	C4	91.219
S1	C3	H7	111.487	S1	C3	H8	113.794
C2	S1	C3	76.991	C2	C4	C3	96.340
C2	C4	H9	114.871	C2	C4	H10	110.868
C3	C4	H9	114.871	C3	C4	H10	110.868
C4	C2	H5	113.606	C4	C2	H6	116.030
C4	C3	H7	113.606	C4	C3	H8	116.030
H5	C2	H6	109.681	H7	C3	H8	109.681
H9	C4	H10	108.620

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: QCISD/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: QCISD/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆S (Thietane)