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	hartrees
Energy at 0K	-515.497339
Energy at 298.15K
HF Energy	-514.658776
Nuclear repulsion energy	165.021988

Atom	x (Å)	y (Å)	z (Å)
S1	0.323	1.042	0.000
C2	-0.195	-0.301	1.144
C3	-0.195	-0.301	-1.144
C4	-0.195	-1.323	0.000
H5	-1.182	-0.117	1.556
H6	0.507	-0.492	1.947
H7	-1.182	-0.117	-1.556
H8	0.507	-0.492	-1.947
H9	-1.039	-2.009	0.000
H10	0.725	-1.902	0.000

	S1	C2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.8391	1.8391	2.4221	2.4556	2.4851	2.4556	2.4851	3.3414	2.9713
C2	1.8391		2.2881	1.5345	1.0850	1.0835	2.8804	3.1751	2.2220	2.1721
C3	1.8391	2.2881		1.5345	2.8804	3.1751	1.0850	1.0835	2.2220	2.1721
C4	2.4221	1.5345	1.5345		2.2025	2.2304	2.2025	2.2304	1.0870	1.0866
H5	2.4556	1.0850	2.8804	2.2025		1.7740	3.1116	3.9065	2.4536	3.0402
H6	2.4851	1.0835	3.1751	2.2304	1.7740		3.9065	3.8930	2.9124	2.4134
H7	2.4556	2.8804	1.0850	2.2025	3.1116	3.9065		1.7740	2.4536	3.0402
H8	2.4851	3.1751	1.0835	2.2304	3.9065	3.8930	1.7740		2.9124	2.4134
H9	3.3414	2.2220	2.2220	1.0870	2.4536	2.9124	2.4536	2.9124		1.7672
H10	2.9713	2.1721	2.1721	1.0866	3.0402	2.4134	3.0402	2.4134	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	91.316	S1	C2	H5	111.625
S1	C2	H6	113.981	S1	C3	C4	91.316
S1	C3	H7	111.625	S1	C3	H8	113.981
C2	S1	C3	76.937	C2	C4	C3	96.415
C2	C4	H9	114.834	C2	C4	H10	110.772
C3	C4	H9	114.834	C3	C4	H10	110.772
C4	C2	H5	113.335	C4	C2	H6	115.778
C4	C3	H7	113.335	C4	C3	H8	115.778
H5	C2	H6	109.789	H7	C3	H8	109.789
H9	C4	H10	108.784

All results from a given calculation for C₃H₆S (Thietane)

using model chemistry: CCSD=FULL/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=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆S (Thietane)