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	hartrees
Energy at 0K	-628.975138
Energy at 298.15K	-628.982364
HF Energy	-628.975138
Nuclear repulsion energy	286.415492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3082	3031	5.29
2	A	3064	3014	1.09
3	A	3058	3007	8.52
4	A	3009	2959	25.38
5	A	2992	2943	15.11
6	A	2985	2936	3.65
7	A	1782	1753	183.43
8	A	1470	1446	2.39
9	A	1421	1398	6.34
10	A	1418	1395	12.28
11	A	1269	1249	4.68
12	A	1265	1244	20.36
13	A	1196	1176	2.30
14	A	1190	1171	27.50
15	A	1135	1116	2.83
16	A	1105	1087	61.89
17	A	1069	1052	4.06
18	A	987	970	11.08
19	A	958	942	0.62
20	A	854	840	8.93
21	A	809	796	1.67
22	A	764	751	0.51
23	A	710	698	6.33
24	A	657	646	1.00
25	A	545	536	4.41
26	A	468	461	3.93
27	A	430	423	2.13
28	A	415	408	4.96
29	A	181	178	2.67
30	A	65	64	11.19

Atom	x (Å)	y (Å)	z (Å)
C1	-1.186	-0.084	-0.011
C2	-0.516	1.286	-0.198
H3	-1.110	2.059	0.316
H4	-0.537	1.510	-1.280
C5	0.932	1.195	0.293
H6	0.994	1.349	1.384
H7	1.599	1.920	-0.196
C8	-0.144	-1.214	0.159
S9	1.513	-0.502	-0.145
H10	-0.358	-2.025	-0.554
O11	-2.385	-0.282	0.000
H12	-0.237	-1.627	1.179

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5367	2.1695	2.1390	2.4937	2.9586	3.4369	1.5462	2.7353	2.1794	1.2147	2.1675
C2	1.5367		1.1019	1.1057	1.5326	2.1879	2.2088	2.5524	2.7057	3.3342	2.4474	3.2342
H3	2.1695	1.1019		1.7827	2.2179	2.4639	2.7608	3.4161	3.6953	4.2433	2.6847	3.8853
H4	2.1390	1.1057	1.7827		2.1761	3.0770	2.4308	3.1055	3.0894	3.6136	2.8752	3.9976
C5	2.4937	1.5326	2.2179	2.1761		1.1032	1.0999	2.6419	1.8464	3.5710	3.6431	3.1803
H6	2.9586	2.1879	2.4639	3.0770	1.1032		1.7856	3.0604	2.4564	4.1194	3.9990	3.2270
H7	3.4369	2.2088	2.7608	2.4308	1.0999	1.7856		3.6038	2.4242	4.4185	4.5566	4.2240
C8	1.5462	2.5524	3.4161	3.1055	2.6419	3.0604	3.6038		1.8294	1.1008	2.4316	1.1050
S9	2.7353	2.7057	3.6953	3.0894	1.8464	2.4564	2.4242	1.8294		2.4472	3.9072	2.4658
H10	2.1794	3.3342	4.2433	3.6136	3.5710	4.1194	4.4185	1.1008	2.4472		2.7303	1.7827
O11	1.2147	2.4474	2.6847	2.8752	3.6431	3.9990	4.5566	2.4316	3.9072	2.7303		2.7951
H12	2.1675	3.2342	3.8853	3.9976	3.1803	3.2270	4.2240	1.1050	2.4658	1.7827	2.7951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.514	C1	C2	H4	106.961
C1	C2	C5	108.673	C1	C8	S9	107.965
C1	C8	H10	109.696	C1	C8	H12	108.540
C2	C1	C8	111.772	C2	C1	O11	125.215
C2	C5	H6	111.168	C2	C5	H7	113.050
C2	C5	S9	106.031	H3	C2	H4	107.715
H3	C2	C5	113.677	H4	C2	C5	110.089
C5	S9	C8	91.897	H6	C5	H7	108.286
H6	C5	S9	110.207	H7	C5	S9	108.035
C8	C1	O11	123.012	S9	C8	H10	110.802
S9	C8	H12	111.969	H10	C8	H12	107.835

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

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	0.428
2	C	-0.380
3	H	0.196
4	H	0.208
5	C	-0.467
6	H	0.197
7	H	0.201
8	C	-0.538
9	S	0.107
10	H	0.222
11	O	-0.392
12	H	0.217

	x	y	z	Total
	0.797	1.290	0.319	1.550
CHELPG
AIM
ESP

	x	y	z
x	10.122	0.081	-0.215
y	0.081	9.226	0.024
z	-0.215	0.024	6.428

<r²>	187.817
(<r²>)^1/2	13.705

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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