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	hartrees
Energy at 0K	-629.044958
Energy at 298.15K
HF Energy	-628.764683
Nuclear repulsion energy	288.083008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3017	6.22
2	A	3170	3008	1.03
3	A	3156	2994	8.21
4	A	3111	2952	23.64
5	A	3101	2942	13.44
6	A	3088	2929	4.59
7	A	1820	1727	172.43
8	A	1540	1461	2.12
9	A	1497	1420	4.79
10	A	1495	1418	11.46
11	A	1339	1271	5.22
12	A	1334	1266	18.40
13	A	1262	1198	20.02
14	A	1248	1184	8.21
15	A	1192	1131	2.83
16	A	1165	1106	56.31
17	A	1125	1068	3.93
18	A	1018	966	6.83
19	A	1007	955	1.63
20	A	898	852	7.00
21	A	854	810	1.21
22	A	797	756	0.75
23	A	740	702	6.09
24	A	692	656	0.99
25	A	566	537	3.79
26	A	489	464	4.67
27	A	447	424	2.47
28	A	432	410	6.10
29	A	191	181	2.28
30	A	65	62	11.49

Atom	x (Å)	y (Å)	z (Å)
C1	-1.178	-0.086	-0.011
C2	-0.516	1.280	-0.200
H3	-1.107	2.044	0.311
H4	-0.533	1.502	-1.273
C5	0.925	1.189	0.297
H6	0.981	1.336	1.379
H7	1.584	1.913	-0.183
C8	-0.142	-1.210	0.161
S9	1.507	-0.497	-0.146
H10	-0.354	-2.015	-0.544
O11	-2.372	-0.282	-0.000
H12	-0.230	-1.614	1.175

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5290	2.1554	2.1281	2.4783	2.9346	3.4139	1.5383	2.7193	2.1644	1.2099	2.1539
C2	1.5290		1.0926	1.0961	1.5272	2.1761	2.1941	2.5433	2.6932	3.3167	2.4336	3.2162
H3	2.1554	1.0926		1.7695	2.2049	2.4498	2.7394	3.3974	3.6742	4.2160	2.6663	3.8597
H4	2.1281	1.0961	1.7695		2.1653	3.0578	2.4168	3.0925	3.0705	3.5961	2.8608	3.9738
C5	2.4783	1.5272	2.2049	2.1653		1.0932	1.0905	2.6287	1.8377	3.5506	3.6223	3.1561
H6	2.9346	2.1761	2.4498	3.0578	1.0932		1.7709	3.0367	2.4415	4.0872	3.9697	3.1950
H7	3.4139	2.1941	2.7394	2.4168	1.0905	1.7709		3.5846	2.4117	4.3949	4.5280	4.1922
C8	1.5383	2.5433	3.3974	3.0925	2.6287	3.0367	3.5846		1.8221	1.0913	2.4203	1.0947
S9	2.7193	2.6932	3.6742	3.0705	1.8377	2.4415	2.4117	1.8221		2.4339	3.8871	2.4513
H10	2.1644	3.3167	4.2160	3.5961	3.5506	4.0872	4.3949	1.0913	2.4339		2.7146	1.7695
O11	1.2099	2.4336	2.6663	2.8608	3.6223	3.9697	4.5280	2.4203	3.8871	2.7146		2.7818
H12	2.1539	3.2162	3.8597	3.9738	3.1561	3.1950	4.1922	1.0947	2.4513	1.7695	2.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.474	C1	C2	H4	107.164
C1	C2	C5	108.367	C1	C8	S9	107.743
C1	C8	H10	109.622	C1	C8	H12	108.606
C2	C1	C8	112.021	C2	C1	O11	124.974
C2	C5	H6	111.209	C2	C5	H7	112.835
C2	C5	S9	105.965	H3	C2	H4	107.887
H3	C2	C5	113.585	H4	C2	C5	110.173
C5	S9	C8	91.820	H6	C5	H7	108.382
H6	C5	S9	110.218	H7	C5	S9	108.172
C8	C1	O11	123.005	S9	C8	H10	110.813
S9	C8	H12	111.935	H10	C8	H12	108.086

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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: B2PLYP=FULLultrafine/6-31G*

States and conformations

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