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	hartrees
Energy at 0K	-627.190536
Energy at 298.15K	-627.198061
Nuclear repulsion energy	293.533030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3068	3019	2.98
2	A	3063	3014	2.00
3	A	3048	2999	8.10
4	A	2995	2947	11.13
5	A	2991	2943	14.71
6	A	2968	2921	2.48
7	A	1832	1803	315.04
8	A	1414	1391	1.59
9	A	1401	1379	9.72
10	A	1373	1351	10.45
11	A	1302	1281	0.24
12	A	1255	1235	8.88
13	A	1240	1220	1.88
14	A	1197	1178	2.64
15	A	1146	1128	0.48
16	A	1069	1052	44.37
17	A	1049	1033	21.29
18	A	1010	994	44.36
19	A	984	968	1.52
20	A	927	912	6.01
21	A	837	823	13.05
22	A	813	800	6.93
23	A	707	695	1.23
24	A	630	620	35.97
25	A	588	579	8.80
26	A	468	460	1.00
27	A	464	456	1.58
28	A	390	383	2.85
29	A	230	226	1.22
30	A	136	134	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	-0.125	1.398	0.193
H2	-0.604	2.250	-0.314
H3	-0.116	1.627	1.277
C4	1.259	1.059	-0.299
H5	2.021	1.774	0.051
H6	1.271	1.068	-1.403
C7	1.561	-0.344	0.192
H8	1.827	-0.352	1.263
H9	2.375	-0.827	-0.369
C10	-0.998	0.178	0.020
O11	-2.195	0.153	-0.055
S12	0.037	-1.282	-0.044

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.1010	1.1083	1.5073	2.1840	2.1465	2.4243	2.8316	3.3941	1.5096	2.4278	2.6951
H2	1.1010		1.7769	2.2106	2.6926	2.4696	3.4162	3.8943	4.2835	2.1350	2.6451	3.5998
H3	1.1083	1.7769		2.1676	2.4691	3.0699	2.8068	2.7739	3.8658	2.1113	2.8752	3.1987
C4	1.5073	2.2106	2.1676		1.1026	1.1044	1.5169	2.1805	2.1935	2.4434	3.5786	2.6528
H5	2.1840	2.6926	2.4691	1.1026		1.7820	2.1723	2.4554	2.6592	3.4154	4.5183	3.6450
H6	2.1465	2.4696	3.0699	1.1044	1.7820		2.1500	3.0718	2.4254	2.8225	3.8300	2.9823
C7	2.4243	3.4162	2.8068	1.5169	2.1723	2.1500		1.1039	1.1004	2.6176	3.7964	1.8048
H8	2.8316	3.8943	2.7739	2.1805	2.4554	3.0718	1.1039		1.7861	3.1319	4.2621	2.4033
H9	3.3941	4.2835	3.8658	2.1935	2.6592	2.4254	1.1004	1.7861		3.5414	4.6843	2.4037
C10	1.5096	2.1350	2.1113	2.4434	3.4154	2.8225	2.6176	3.1319	3.5414		1.1991	1.7912
O11	2.4278	2.6451	2.8752	3.5786	4.5183	3.8300	3.7964	4.2621	4.6843	1.1991		2.6533
S12	2.6951	3.5998	3.1987	2.6528	3.6450	2.9823	1.8048	2.4033	2.4037	1.7912	2.6533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.692	C1	C4	H6	109.581
C1	C4	C7	106.576	C1	C10	O11	126.965
C1	C10	S12	109.171	H2	C1	H3	107.082
H2	C1	C4	114.998	H2	C1	C10	108.726
H3	C1	C4	111.023	H3	C1	C10	106.501
C4	C1	C10	108.170	C4	C7	H8	111.640
C4	C7	H9	112.907	C4	C7	S12	105.674
H5	C4	H6	107.697	H5	C4	C7	111.065
H6	C4	C7	109.196	C7	S12	C10	93.423
H8	C7	H9	108.241	H8	C7	S12	109.040
H9	C7	S12	109.251	O11	C10	S12	123.861

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

using model chemistry: LSDA/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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Number	Element	Mulliken
1	C	-0.371
2	H	0.173
3	H	0.174
4	C	-0.283
5	H	0.149
6	H	0.162
7	C	-0.278
8	H	0.169
9	H	0.173
10	C	0.328
11	O	-0.260
12	S	-0.136

	x	y	z	Total
	3.571	1.763	0.385	4.001
CHELPG
AIM
ESP

	x	y	z
x	10.559	-0.459	0.111
y	-0.459	10.078	0.153
z	0.111	0.153	6.903

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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