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	hartrees
Energy at 0K	-628.211506
Energy at 298.15K
HF Energy	-627.352452
Nuclear repulsion energy	289.126485

Atom	x (Å)	y (Å)	z (Å)
C1	-1.170	-0.084	-0.015
C2	-0.510	1.277	-0.203
H3	-1.103	2.037	0.306
H4	-0.517	1.497	-1.274
C5	0.921	1.177	0.308
H6	0.966	1.312	1.390
H7	1.581	1.905	-0.159
C8	-0.137	-1.203	0.174
S9	1.500	-0.494	-0.155
H10	-0.356	-2.012	-0.520
O11	-2.371	-0.282	-0.005
H12	-0.224	-1.586	1.194

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5247	2.1464	2.1243	2.4633	2.9124	3.3981	1.5340	2.7042	2.1526	1.2177	2.1470
C2	1.5247		1.0901	1.0936	1.5227	2.1714	2.1838	2.5360	2.6790	3.3082	2.4361	3.1980
H3	2.1464	1.0901		1.7700	2.1991	2.4453	2.7276	3.3831	3.6595	4.1995	2.6611	3.8318
H4	2.1243	1.0936	1.7700		2.1618	3.0543	2.4107	3.0873	3.0467	3.5929	2.8660	3.9596
C5	2.4633	1.5227	2.1991	2.1618		1.0910	1.0882	2.6080	1.8283	3.5341	3.6148	3.1190
H6	2.9124	2.1714	2.4453	3.0543	1.0910		1.7696	3.0025	2.4357	4.0549	3.9522	3.1379
H7	3.3981	2.1838	2.7276	2.4107	1.0882	1.7696		3.5669	2.4006	4.3850	4.5199	4.1561
C8	1.5340	2.5360	3.3831	3.0873	2.6080	3.0025	3.5669		1.8136	1.0888	2.4233	1.0923
S9	2.7042	2.6790	3.6595	3.0467	1.8283	2.4357	2.4006	1.8136		2.4251	3.8795	2.4455
H10	2.1526	3.3082	4.1995	3.5929	3.5341	4.0549	4.3850	1.0888	2.4251		2.7057	1.7711
O11	1.2177	2.4361	2.6611	2.8660	3.6148	3.9522	4.5199	2.4233	3.8795	2.7057		2.7837
H12	2.1470	3.1980	3.8318	3.9596	3.1190	3.1379	4.1561	1.0923	2.4455	1.7711	2.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.219	C1	C2	H4	107.305
C1	C2	C5	107.869	C1	C8	S9	107.470
C1	C8	H10	109.135	C1	C8	H12	108.501
C2	C1	C8	112.013	C2	C1	O11	124.953
C2	C5	H6	111.283	C2	C5	H7	112.462
C2	C5	S9	105.797	H3	C2	H4	108.294
H3	C2	C5	113.605	H4	C2	C5	110.362
C5	S9	C8	91.469	H6	C5	H7	108.596
H6	C5	S9	110.545	H7	C5	S9	108.097
C8	C1	O11	123.033	S9	C8	H10	110.858
S9	C8	H12	112.222	H10	C8	H12	108.585

All results from a given calculation for C₄H₆OS (Dihydro-3-(2H)-thiophenone)

using model chemistry: MP2/6-31+G**

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 C4H6OS (Dihydro-3-(2H)-thiophenone)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₄H₆OS (Dihydro-3-(2H)-thiophenone)