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	hartrees
Energy at 0K	-629.485507
Energy at 298.15K	-629.492831
HF Energy	-629.485507
Nuclear repulsion energy	288.242588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3024	6.46
2	A	3123	3014	1.31
3	A	3108	2999	11.82
4	A	3061	2953	24.65
5	A	3050	2943	15.03
6	A	3041	2934	5.59
7	A	1816	1753	196.82
8	A	1498	1445	0.92
9	A	1451	1400	3.77
10	A	1449	1398	9.64
11	A	1298	1252	4.98
12	A	1288	1243	18.68
13	A	1215	1172	2.05
14	A	1208	1166	25.88
15	A	1155	1115	2.32
16	A	1124	1084	51.37
17	A	1082	1044	2.97
18	A	994	959	8.57
19	A	969	935	0.41
20	A	862	832	5.36
21	A	821	793	1.92
22	A	780	752	0.80
23	A	720	695	5.70
24	A	674	650	1.22
25	A	551	532	4.05
26	A	477	461	4.16
27	A	437	421	4.11
28	A	419	405	4.30
29	A	183	176	2.12
30	A	60	58	10.72

Atom	x (Å)	y (Å)	z (Å)
C1	-1.176	-0.085	-0.022
C2	-0.513	1.279	-0.209
H3	-1.112	2.050	0.283
H4	-0.518	1.487	-1.287
C5	0.921	1.193	0.302
H6	0.975	1.329	1.386
H7	1.593	1.908	-0.175
C8	-0.145	-1.213	0.149
S9	1.504	-0.497	-0.141
H10	-0.346	-2.013	-0.566
O11	-2.367	-0.279	0.016
H12	-0.236	-1.626	1.159

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5281	2.1582	2.1223	2.4775	2.9340	3.4150	1.5373	2.7137	2.1683	1.2069	2.1569
C2	1.5281		1.0933	1.0974	1.5255	2.1825	2.1983	2.5442	2.6882	3.3157	2.4312	3.2229
H3	2.1582	1.0933		1.7703	2.2060	2.4679	2.7463	3.4059	3.6752	4.2213	2.6589	3.8791
H4	2.1223	1.0974	1.7703		2.1641	3.0659	2.4229	3.0805	3.0558	3.5778	2.8690	3.9689
C5	2.4775	1.5255	2.2060	2.1641		1.0937	1.0905	2.6365	1.8418	3.5558	3.6136	3.1656
H6	2.9340	2.1825	2.4679	3.0659	1.0937		1.7759	3.0408	2.4379	4.0899	3.9530	3.2011
H7	3.4150	2.1983	2.7463	2.4229	1.0905	1.7759		3.5870	2.4070	4.3922	4.5270	4.1967
C8	1.5373	2.5442	3.4059	3.0805	2.6365	3.0408	3.5870		1.8208	1.0919	2.4136	1.0954
S9	2.7137	2.6882	3.6752	3.0558	1.8418	2.4379	2.4070	1.8208		2.4297	3.8797	2.4475
H10	2.1683	3.3157	4.2213	3.5778	3.5558	4.0899	4.3922	1.0919	2.4297		2.7259	1.7718
O11	1.2069	2.4312	2.6589	2.8690	3.6136	3.9530	4.5270	2.4136	3.8797	2.7259		2.7680
H12	2.1569	3.2229	3.8791	3.9689	3.1656	3.2011	4.1967	1.0954	2.4475	1.7718	2.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.720	C1	C2	H4	106.721
C1	C2	C5	108.458	C1	C8	S9	107.521
C1	C8	H10	109.968	C1	C8	H12	108.867
C2	C1	C8	112.195	C2	C1	O11	125.068
C2	C5	H6	111.817	C2	C5	H7	113.304
C2	C5	S9	105.558	H3	C2	H4	107.822
H3	C2	C5	113.764	H4	C2	C5	110.126
C5	S9	C8	92.080	H6	C5	H7	108.790
H6	C5	S9	109.653	H7	C5	S9	107.557
C8	C1	O11	122.723	S9	C8	H10	110.555
S9	C8	H12	111.705	H10	C8	H12	108.210

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

using model chemistry: TPSSh/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-3-(2H)-thiophenone)

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

States and conformations

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