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	hartrees
Energy at 0K	-628.388000
Energy at 298.15K	-628.395678
HF Energy	-627.379535
Nuclear repulsion energy	292.349970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3025	4.16
2	A	3193	3016	2.83
3	A	3181	3005	6.36
4	A	3129	2955	11.68
5	A	3121	2948	13.58
6	A	3105	2932	2.97
7	A	1797	1697	268.53
8	A	1517	1433	0.18
9	A	1504	1421	5.97
10	A	1477	1395	7.00
11	A	1367	1291	0.48
12	A	1325	1252	9.15
13	A	1311	1239	2.38
14	A	1263	1193	2.42
15	A	1194	1127	1.70
16	A	1125	1063	12.77
17	A	1087	1027	52.68
18	A	1045	987	24.99
19	A	1040	983	23.79
20	A	943	891	8.51
21	A	879	830	10.94
22	A	847	800	12.51
23	A	726	686	1.73
24	A	636	601	44.50
25	A	607	573	9.36
26	A	483	456	1.25
27	A	472	446	1.25
28	A	406	383	3.18
29	A	246	232	1.24
30	A	126	119	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	-0.117	1.412	0.211
H2	-0.591	2.260	-0.283
H3	-0.086	1.618	1.287
C4	1.267	1.063	-0.313
H5	2.030	1.765	0.027
H6	1.260	1.064	-1.405
C7	1.568	-0.353	0.188
H8	1.838	-0.352	1.246
H9	2.364	-0.836	-0.377
C10	-0.998	0.183	0.023
O11	-2.199	0.165	-0.067
S12	0.029	-1.291	-0.039

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0902	1.0958	1.5201	2.1837	2.1512	2.4398	2.8289	3.3993	1.5236	2.4425	2.7184
H2	1.0902		1.7697	2.2103	2.6849	2.4725	3.4219	3.8806	4.2812	2.1387	2.6500	3.6134
H3	1.0958	1.7697		2.1668	2.4668	3.0597	2.7974	2.7536	3.8461	2.1187	2.8998	3.1989
C4	1.5201	2.2103	2.1668		1.0916	1.0925	1.5314	2.1806	2.1941	2.4528	3.5886	2.6738
H5	2.1837	2.6849	2.4668	1.0916		1.7704	2.1744	2.4506	2.6541	3.4167	4.5226	3.6543
H6	2.1512	2.4725	3.0597	1.0925	1.7704		2.1544	3.0604	2.4268	2.8132	3.8162	2.9888
C7	2.4398	3.4219	2.7974	1.5314	2.1744	2.1544		1.0917	1.0895	2.6264	3.8106	1.8166
H8	2.8289	3.8806	2.7536	2.1806	2.4506	3.0604	1.0917		1.7732	3.1346	4.2764	2.4095
H9	3.3993	4.2812	3.8461	2.1941	2.6541	2.4268	1.0895	1.7732		3.5361	4.6820	2.4033
C10	1.5236	2.1387	2.1187	2.4528	3.4167	2.8132	2.6264	3.1346	3.5361		1.2043	1.7977
O11	2.4425	2.6500	2.8998	3.5886	4.5226	3.8162	3.8106	4.2764	4.6820	1.2043		2.6616
S12	2.7184	3.6134	3.1989	2.6738	3.6543	2.9888	1.8166	2.4095	2.4033	1.7977	2.6616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.426	C1	C4	H6	109.768
C1	C4	C7	106.174	C1	C10	O11	126.716
C1	C10	S12	109.587	H2	C1	H3	108.107
H2	C1	C4	114.727	H2	C1	C10	108.684
H3	C1	C4	110.811	H3	C1	C10	106.827
C4	C1	C10	107.383	C4	C7	H8	111.361
C4	C7	H9	112.593	C4	C7	S12	105.681
H5	C4	H6	108.310	H5	C4	C7	110.876
H6	C4	C7	109.247	C7	S12	C10	93.213
H8	C7	H9	108.766	H8	C7	S12	109.347
H9	C7	S12	109.002	O11	C10	S12	123.696

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

using model chemistry: MP2/6-31G(2df,p)

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-2-(3H)-thiophenone)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

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