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	hartrees
Energy at 0K	-624.696427
Energy at 298.15K	-624.703870
HF Energy	-624.103969
Nuclear repulsion energy	283.081733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3060	6.50
2	A	3114	3018	8.50
3	A	3104	3008	12.86
4	A	3089	2993	8.30
5	A	3056	2962	14.09
6	A	3039	2945	4.80
7	A	1733	1679	227.83
8	A	1558	1510	2.32
9	A	1547	1500	7.00
10	A	1528	1481	8.09
11	A	1409	1365	0.08
12	A	1365	1323	12.48
13	A	1334	1293	8.72
14	A	1287	1248	1.76
15	A	1214	1176	3.60
16	A	1161	1126	3.52
17	A	1049	1017	2.65
18	A	1034	1002	3.00
19	A	1009	978	71.11
20	A	891	863	16.20
21	A	876	849	5.37
22	A	836	810	33.18
23	A	639	619	3.82
24	A	589	571	3.68
25	A	545	528	46.87
26	A	469	455	4.34
27	A	442	428	1.91
28	A	368	356	5.29
29	A	240	232	1.64
30	A	106	103	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.185	1.439	0.222
H2	-0.675	2.282	-0.280
H3	-0.137	1.647	1.304
C4	1.231	1.143	-0.326
H5	1.953	1.903	0.002
H6	1.202	1.130	-1.424
C7	1.648	-0.262	0.190
H8	1.906	-0.238	1.253
H9	2.463	-0.697	-0.394
C10	-1.053	0.180	0.025
O11	-2.270	0.114	-0.070
S12	0.100	-1.371	-0.035

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0971	1.1022	1.5467	2.1981	2.1748	2.5004	2.8721	3.4574	1.5421	2.4879	2.8365
H2	1.0971		1.7893	2.2211	2.6697	2.4822	3.4769	3.9202	4.3288	2.1578	2.7000	3.7428
H3	1.1022	1.7893		2.1866	2.4756	3.0826	2.8405	2.7804	3.8904	2.1500	2.9636	3.3099
C4	1.5467	2.2211	2.1866		1.0982	1.0988	1.5534	2.2042	2.2156	2.5032	3.6579	2.7722
H5	2.1981	2.6697	2.4756	1.0982		1.7874	2.1945	2.4811	2.6794	3.4643	4.5864	3.7624
H6	2.1748	2.4822	3.0826	1.0988	1.7874		2.1774	3.0884	2.4475	2.8439	3.8627	3.0658
C7	2.5004	3.4769	2.8405	1.5534	2.1945	2.1774		1.0948	1.0931	2.7412	3.9440	1.9176
H8	2.8721	3.9202	2.7804	2.2042	2.4811	3.0884	1.0948		1.7982	3.2306	4.3946	2.4912
H9	3.4574	4.3288	3.8904	2.2156	2.6794	2.4475	1.0931	1.7982		3.6477	4.8127	2.4834
C10	1.5421	2.1578	2.1500	2.5032	3.4643	2.8439	2.7412	3.2306	3.6477		1.2226	1.9334
O11	2.4879	2.7000	2.9636	3.6579	4.5864	3.8627	3.9440	4.3946	4.8127	1.2226		2.7967
S12	2.8365	3.7428	3.3099	2.7722	3.7624	3.0658	1.9176	2.4912	2.4834	1.9334	2.7967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	111.288	C1	C4	H6	109.417
C1	C4	C7	107.519	C1	C10	O11	127.914
C1	C10	S12	108.882	H2	C1	H3	108.896
H2	C1	C4	113.210	H2	C1	C10	108.514
H3	C1	C4	110.148	H3	C1	C10	107.636
C4	C1	C10	108.275	C4	C7	H8	111.503
C4	C7	H9	112.520	C4	C7	S12	105.527
H5	C4	H6	108.893	H5	C4	C7	110.533
H6	C4	C7	109.156	C7	S12	C10	90.764
H8	C7	H9	110.554	H8	C7	S12	108.478
H9	C7	S12	107.999	O11	C10	S12	123.202

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

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

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