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	hartrees
Energy at 0K	-627.169784
Energy at 298.15K	-627.177102
Nuclear repulsion energy	290.073724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3081	3035	1.32
2	A	3071	3025	1.21
3	A	3060	3014	3.02
4	A	2997	2952	20.57
5	A	2980	2935	2.98
6	A	2977	2932	12.57
7	A	1804	1777	244.93
8	A	1423	1402	6.15
9	A	1366	1346	9.48
10	A	1364	1343	23.25
11	A	1252	1233	34.28
12	A	1239	1220	8.17
13	A	1191	1173	24.11
14	A	1172	1154	26.56
15	A	1131	1114	27.99
16	A	1112	1095	0.36
17	A	1050	1034	3.51
18	A	992	977	11.69
19	A	935	921	0.70
20	A	846	833	8.62
21	A	813	801	3.47
22	A	791	779	0.61
23	A	728	717	5.73
24	A	674	664	0.48
25	A	548	540	5.59
26	A	479	472	4.28
27	A	439	432	5.75
28	A	414	407	3.34
29	A	197	194	2.86
30	A	73	72	12.93

Atom	x (Å)	y (Å)	z (Å)
C1	-1.159	-0.079	-0.011
C2	-0.502	1.265	-0.197
H3	-1.112	2.048	0.283
H4	-0.508	1.460	-1.288
C5	0.918	1.172	0.308
H6	0.965	1.295	1.405
H7	1.597	1.908	-0.149
C8	-0.143	-1.187	0.183
S9	1.490	-0.496	-0.161
H10	-0.378	-2.028	-0.489
O11	-2.357	-0.276	-0.014
H12	-0.233	-1.557	1.224

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5077	2.1478	2.1031	2.4456	2.8992	3.4003	1.5162	2.6861	2.1539	1.2138	2.1367
C2	1.5077		1.1030	1.1085	1.5095	2.1720	2.1951	2.5071	2.6587	3.3084	2.4188	3.1701
H3	2.1478	1.1030		1.7828	2.2118	2.4786	2.7470	3.3789	3.6664	4.2134	2.6532	3.8277
H4	2.1031	1.1085	1.7828		2.1592	3.0738	2.4343	3.0503	3.0147	3.5809	2.8383	3.9347
C5	2.4456	1.5095	2.2118	2.1592		1.1051	1.1007	2.5895	1.8243	3.5431	3.5952	3.0994
H6	2.8992	2.1720	2.4786	3.0738	1.1051		1.7863	2.9800	2.4359	4.0537	3.9393	3.0979
H7	3.4003	2.1951	2.7470	2.4343	1.1007	1.7863		3.5660	2.4064	4.4167	4.5188	4.1514
C8	1.5162	2.5071	3.3789	3.0503	2.5895	2.9800	3.5660		1.8061	1.1019	2.4021	1.1078
S9	2.6861	2.6587	3.6664	3.0147	1.8243	2.4359	2.4064	1.8061		2.4379	3.8559	2.4513
H10	2.1539	3.3084	4.2134	3.5809	3.5431	4.0537	4.4167	1.1019	2.4379		2.6856	1.7822
O11	1.2138	2.4188	2.6532	2.8383	3.5952	3.9393	4.5188	2.4021	3.8559	2.6856		2.7717
H12	2.1367	3.1701	3.8277	3.9347	3.0994	3.0979	4.1514	1.1078	2.4513	1.7822	2.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.742	C1	C2	H4	106.002
C1	C2	C5	108.304	C1	C8	S9	107.579
C1	C8	H10	109.698	C1	C8	H12	108.026
C2	C1	C8	112.016	C2	C1	O11	125.100
C2	C5	H6	111.406	C2	C5	H7	113.563
C2	C5	S9	105.397	H3	C2	H4	107.450
H3	C2	C5	114.800	H4	C2	C5	110.189
C5	S9	C8	91.004	H6	C5	H7	108.156
H6	C5	S9	110.079	H7	C5	S9	108.158
C8	C1	O11	122.884	S9	C8	H10	111.630
S9	C8	H12	112.315	H10	C8	H12	107.525

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

using model chemistry: LSDA/6-31+G**

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	0.176
2	C	-0.271
3	H	0.221
4	H	0.237
5	C	-0.579
6	H	0.230
7	H	0.225
8	C	-0.478
9	S	0.116
10	H	0.247
11	O	-0.374
12	H	0.248

	x	y	z	Total
	1.381	1.375	0.492	2.010
CHELPG
AIM
ESP

	x	y	z
x	11.559	0.025	-0.086
y	0.025	10.451	-0.100
z	-0.086	-0.100	8.004

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31+G**

States and conformations

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