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	hartrees
Energy at 0K	-622.098000
Energy at 298.15K	-622.105211
Nuclear repulsion energy	285.040164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3472	3066	0.22
2	A	3465	3060	1.36
3	A	3437	3035	0.62
4	A	3358	2965	2.17
5	A	3346	2955	4.56
6	A	3319	2931	2.60
7	A	1892	1671	37.68
8	A	1669	1474	0.21
9	A	1641	1449	2.64
10	A	1630	1439	3.86
11	A	1434	1266	6.82
12	A	1421	1254	0.65
13	A	1349	1191	8.61
14	A	1314	1160	1.06
15	A	1255	1109	1.02
16	A	1207	1066	11.68
17	A	1197	1057	47.37
18	A	1093	965	7.72
19	A	1062	937	0.71
20	A	946	836	4.66
21	A	920	813	0.33
22	A	893	788	0.58
23	A	812	717	0.20
24	A	778	687	1.83
25	A	576	509	0.80
26	A	505	446	0.94
27	A	451	399	3.48
28	A	439	388	2.38
29	A	183	162	1.31
30	A	61	54	3.60

Atom	x (Å)	y (Å)	z (Å)
C1	-1.198	-0.089	-0.011
C2	-0.513	1.309	-0.186
H3	-1.072	2.078	0.369
H4	-0.544	1.575	-1.255
C5	0.946	1.173	0.294
H6	0.999	1.332	1.385
H7	1.600	1.918	-0.182
C8	-0.116	-1.212	0.180
S9	1.514	-0.499	-0.159
H10	-0.327	-2.053	-0.499
O11	-2.424	-0.293	-0.019
H12	-0.201	-1.600	1.211

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5662	2.2036	2.1784	2.5067	2.9648	3.4473	1.5703	2.7465	2.2026	1.2433	2.1840
C2	1.5662		1.1006	1.1027	1.5427	2.1799	2.1993	2.5773	2.7166	3.3811	2.4986	3.2421
H3	2.2036	1.1006		1.7805	2.2133	2.4239	2.7329	3.4306	3.6890	4.2860	2.7564	3.8727
H4	2.1784	1.1027	1.7805		2.1872	3.0670	2.4215	3.1630	3.1205	3.7117	2.9244	4.0351
C5	2.5067	1.5427	2.2133	2.1872		1.1030	1.0997	2.6129	1.8234	3.5578	3.6888	3.1381
H6	2.9648	2.1799	2.4239	3.0670	1.1030		1.7777	3.0272	2.4503	4.0944	4.0404	3.1730
H7	3.4473	2.1993	2.7329	2.4215	1.0997	1.7777		3.5873	2.4190	4.4251	4.5942	4.1908
C8	1.5703	2.5773	3.4306	3.1630	2.6129	3.0272	3.5873		1.8107	1.1015	2.4923	1.1056
S9	2.7465	2.7166	3.6890	3.1205	1.8234	2.4503	2.4190	1.8107		2.4330	3.9462	2.4557
H10	2.2026	3.3811	4.2860	3.7117	3.5578	4.0944	4.4251	1.1015	2.4330		2.7794	1.7736
O11	1.2433	2.4986	2.7564	2.9244	3.6888	4.0404	4.5942	2.4923	3.9462	2.7794		2.8578
H12	2.1840	3.2421	3.8727	4.0351	3.1381	3.1730	4.1908	1.1056	2.4557	1.7736	2.8578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	110.223	C1	C2	H4	108.163
C1	C2	C5	107.467	C1	C8	S9	108.444
C1	C8	H10	109.808	C1	C8	H12	108.158
C2	C1	C8	110.515	C2	C1	O11	125.190
C2	C5	H6	109.850	C2	C5	H7	111.571
C2	C5	S9	107.325	H3	C2	H4	107.825
H3	C2	C5	112.650	H4	C2	C5	110.435
C5	S9	C8	91.943	H6	C5	H7	107.623
H6	C5	S9	111.322	H7	C5	S9	109.182
C8	C1	O11	124.295	S9	C8	H10	110.968
S9	C8	H12	112.459	H10	C8	H12	106.949

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

using model chemistry: B1B95/STO-3G

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	0.158
2	C	-0.167
3	H	0.090
4	H	0.090
5	C	-0.223
6	H	0.078
7	H	0.085
8	C	-0.251
9	S	0.141
10	H	0.092
11	O	-0.179
12	H	0.086

	x	y	z	Total
	0.834	0.715	0.231	1.123
CHELPG
AIM
ESP

	x	y	z
x	5.304	0.402	-0.196
y	0.402	5.009	0.056
z	-0.196	0.056	2.855

<r²>	187.331
(<r²>)^1/2	13.687

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

using model chemistry: B1B95/STO-3G

States and conformations

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