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	hartrees
Energy at 0K	-52.245570
Energy at 298.15K	-52.252884
Nuclear repulsion energy	118.776855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3051	14.40
2	A	3111	3031	3.57
3	A	3083	3005	17.58
4	A	3047	2969	29.87
5	A	3040	2962	18.09
6	A	3005	2928	10.95
7	A	1668	1626	178.73
8	A	1505	1467	3.02
9	A	1471	1433	11.10
10	A	1463	1426	14.67
11	A	1326	1292	9.11
12	A	1294	1261	16.99
13	A	1243	1211	12.33
14	A	1226	1195	22.39
15	A	1174	1144	4.64
16	A	1148	1119	45.99
17	A	1088	1060	2.67
18	A	1005	979	13.01
19	A	986	961	0.33
20	A	880	858	8.32
21	A	834	812	0.43
22	A	761	742	1.07
23	A	714	696	7.11
24	A	637	621	1.62
25	A	551	537	3.65
26	A	466	455	5.52
27	A	431	420	0.16
28	A	418	407	10.43
29	A	170	165	2.36
30	A	56	55	15.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.946	-0.028	-0.019
C2	0.007	-1.230	-0.230
H3	0.423	-2.112	0.267
H4	-0.019	-1.436	-1.311
C5	-1.404	-0.858	0.267
H6	-1.503	-0.968	1.352
H7	-2.199	-1.417	-0.231
C8	0.213	1.331	0.049
S9	-1.644	0.997	-0.187
H10	0.572	1.995	-0.743
O11	2.190	-0.118	0.083
H12	0.403	1.804	1.019

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5404	2.1683	2.1416	2.5097	2.9603	3.4456	1.5454	2.7910	2.1803	1.2513	2.1744
C2	1.5404		1.0959	1.1008	1.5415	2.2023	2.2139	2.5839	2.7721	3.3131	2.4702	3.3048
H3	2.1683	1.0959		1.7734	2.2167	2.4893	2.7590	3.4565	3.7616	4.2319	2.6707	3.9881
H4	2.1416	1.1008	1.7734		2.1783	3.0844	2.4334	3.0922	3.1347	3.5272	2.9260	4.0136
C5	2.5097	1.5415	2.2167	2.1783		1.0946	1.0920	2.7305	1.9250	3.6145	3.6748	3.3048
H6	2.9603	2.2023	2.4893	3.0844	1.0946		1.7867	3.1505	2.4998	4.1798	3.9967	3.3808
H7	3.4456	2.2139	2.7590	2.4334	1.0920	1.7867		3.6671	2.4773	4.4248	4.5886	4.3258
C8	1.5454	2.5839	3.4565	3.0922	2.7305	3.1505	3.6671		1.9015	1.0942	2.4518	1.0959
S9	2.7910	2.7721	3.7616	3.1347	1.9250	2.4998	2.4773	1.9015		2.4930	4.0025	2.5095
H10	2.1803	3.3131	4.2319	3.5272	3.6145	4.1798	4.4248	1.0942	2.4930		2.7867	1.7806
O11	1.2513	2.4702	2.6707	2.9260	3.6748	3.9967	4.5886	2.4518	4.0025	2.7867		2.7867
H12	2.1744	3.3048	3.9881	4.0136	3.3048	3.3808	4.3258	1.0959	2.5095	1.7806	2.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.517	C1	C2	H4	107.179
C1	C2	C5	109.045	C1	C8	S9	107.688
C1	C8	H10	110.207	C1	C8	H12	109.645
C2	C1	C8	113.719	C2	C1	O11	124.140
C2	C5	H6	112.214	C2	C5	H7	113.320
C2	C5	S9	105.664	H3	C2	H4	107.670
H3	C2	C5	113.308	H4	C2	C5	109.936
C5	S9	C8	91.049	H6	C5	H7	109.596
H6	C5	S9	108.612	H7	C5	S9	107.139
C8	C1	O11	122.140	S9	C8	H10	109.689
S9	C8	H12	110.817	H10	C8	H12	108.790

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

using model chemistry: B3LYP/CEP-121G

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	0.150
2	C	-0.292
3	H	0.186
4	H	0.191
5	C	-0.556
6	H	0.193
7	H	0.196
8	C	-0.635
9	S	0.258
10	H	0.214
11	O	-0.122
12	H	0.216

	x	y	z	Total
	-1.630	-1.138	0.178	1.996
CHELPG
AIM
ESP

	x	y	z
x	10.867	-0.039	0.314
y	-0.039	9.946	-0.223
z	0.314	-0.223	6.778

<r²>	137.412
(<r²>)^1/2	11.722

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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