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	hartrees
Energy at 0K	-629.476762
Energy at 298.15K	-629.484406
Nuclear repulsion energy	292.909069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3020	11.24
2	A	3136	3011	7.81
3	A	3118	2993	19.28
4	A	3077	2954	19.58
5	A	3067	2945	24.29
6	A	3050	2928	6.45
7	A	1841	1767	392.51
8	A	1491	1432	0.72
9	A	1478	1419	7.70
10	A	1450	1392	8.78
11	A	1359	1305	0.13
12	A	1312	1259	10.88
13	A	1303	1251	2.43
14	A	1248	1198	2.13
15	A	1190	1143	1.57
16	A	1116	1071	12.18
17	A	1076	1033	57.60
18	A	1036	995	46.66
19	A	1027	986	7.98
20	A	930	893	8.24
21	A	868	834	11.61
22	A	838	804	12.71
23	A	704	676	2.20
24	A	632	607	40.39
25	A	600	576	13.45
26	A	477	458	0.98
27	A	470	451	1.99
28	A	405	389	3.44
29	A	234	225	1.29
30	A	131	126	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.120	1.411	0.194
H2	-0.585	2.250	-0.322
H3	-0.110	1.641	1.265
C4	1.269	1.058	-0.301
H5	2.027	1.763	0.046
H6	1.280	1.063	-1.393
C7	1.566	-0.353	0.196
H8	1.826	-0.358	1.256
H9	2.366	-0.834	-0.363
C10	-0.998	0.186	0.021
O11	-2.190	0.165	-0.054
S12	0.026	-1.291	-0.045

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0891	1.0956	1.5158	2.1801	2.1439	2.4399	2.8361	3.3954	1.5173	2.4293	2.7166
H2	1.0891		1.7644	2.2043	2.6824	2.4564	3.4163	3.8864	4.2687	2.1328	2.6453	3.6041
H3	1.0956	1.7644		2.1666	2.4633	3.0545	2.8158	2.7833	3.8612	2.1101	2.8712	3.2144
C4	1.5158	2.2043	2.1666		1.0911	1.0921	1.5256	2.1770	2.1881	2.4504	3.5813	2.6702
H5	2.1801	2.6824	2.4633	1.0911		1.7659	2.1707	2.4499	2.6503	3.4112	4.5106	3.6518
H6	2.1439	2.4564	3.0545	1.0921	1.7659		2.1476	3.0550	2.4163	2.8206	3.8261	2.9880
C7	2.4399	3.4163	2.8158	1.5256	2.1707	2.1476		1.0910	1.0882	2.6257	3.7994	1.8188
H8	2.8361	3.8864	2.7833	2.1770	2.4499	3.0550	1.0910		1.7715	3.1296	4.2560	2.4084
H9	3.3954	4.2687	3.8612	2.1881	2.6503	2.4163	1.0882	1.7715		3.5361	4.6743	2.4052
C10	1.5173	2.1328	2.1101	2.4504	3.4112	2.8206	2.6257	3.1296	3.5361		1.1945	1.7985
O11	2.4293	2.6453	2.8712	3.5813	4.5106	3.8261	3.7994	4.2560	4.6743	1.1945		2.6513
S12	2.7166	3.6041	3.2144	2.6702	3.6518	2.9880	1.8188	2.4084	2.4052	1.7985	2.6513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.478	C1	C4	H6	109.515
C1	C4	C7	106.688	C1	C10	O11	126.824
C1	C10	S12	109.731	H2	C1	H3	107.726
H2	C1	C4	114.608	H2	C1	C10	108.708
H3	C1	C4	111.106	H3	C1	C10	106.605
C4	C1	C10	107.777	C4	C7	H8	111.537
C4	C7	H9	112.600	C4	C7	S12	105.622
H5	C4	H6	107.971	H5	C4	C7	111.017
H6	C4	C7	109.132	C7	S12	C10	93.079
H8	C7	H9	108.763	H8	C7	S12	109.159
H9	C7	S12	109.059	O11	C10	S12	123.443

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

using model chemistry: B1B95/6-311G**

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	-0.259
2	H	0.169
3	H	0.171
4	C	-0.296
5	H	0.148
6	H	0.168
7	C	-0.416
8	H	0.177
9	H	0.182
10	C	0.120
11	O	-0.292
12	S	0.128

	x	y	z	Total
	3.679	1.791	0.397	4.111
CHELPG
AIM
ESP

	x	y	z
x	10.540	-0.398	0.154
y	-0.398	10.124	0.166
z	0.154	0.166	6.415

<r²>	176.973
(<r²>)^1/2	13.303

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

using model chemistry: B1B95/6-311G**

States and conformations

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