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	hartrees
Energy at 0K	-629.426209
Energy at 298.15K	-629.433831
Nuclear repulsion energy	292.177329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3029	9.28
2	A	3147	3024	5.85
3	A	3128	3007	15.00
4	A	3079	2959	20.06
5	A	3073	2954	21.22
6	A	3056	2938	6.36
7	A	1851	1779	370.47
8	A	1464	1408	0.74
9	A	1448	1391	6.57
10	A	1421	1366	8.30
11	A	1350	1298	0.62
12	A	1300	1250	5.79
13	A	1285	1235	6.02
14	A	1235	1187	2.05
15	A	1183	1137	0.32
16	A	1104	1061	23.32
17	A	1075	1033	45.09
18	A	1036	995	47.28
19	A	1015	975	2.05
20	A	935	899	7.01
21	A	859	825	9.82
22	A	834	801	9.79
23	A	704	677	2.23
24	A	634	609	37.88
25	A	597	574	11.16
26	A	475	457	0.86
27	A	471	453	1.86
28	A	402	386	2.86
29	A	233	224	1.26
30	A	131	126	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.123	1.410	0.196
H2	-0.595	2.257	-0.316
H3	-0.116	1.639	1.275
C4	1.267	1.065	-0.298
H5	2.027	1.775	0.057
H6	1.282	1.080	-1.398
C7	1.570	-0.349	0.188
H8	1.842	-0.363	1.254
H9	2.373	-0.831	-0.381
C10	-1.000	0.183	0.021
O11	-2.197	0.163	-0.058
S12	0.030	-1.295	-0.042

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0968	1.1032	1.5155	2.1854	2.1511	2.4410	2.8504	3.4040	1.5181	2.4332	2.7196
H2	1.0968		1.7736	2.2113	2.6925	2.4662	3.4251	3.9078	4.2839	2.1393	2.6490	3.6168
H3	1.1032	1.7736		2.1726	2.4693	3.0688	2.8236	2.8005	3.8781	2.1151	2.8782	3.2188
C4	1.5155	2.2113	2.1726		1.0986	1.1000	1.5256	2.1862	2.1966	2.4538	3.5877	2.6770
H5	2.1854	2.6925	2.4693	1.0986		1.7762	2.1760	2.4567	2.6645	3.4203	4.5224	3.6632
H6	2.1511	2.4662	3.0688	1.1000	1.7762		2.1542	3.0704	2.4239	2.8333	3.8396	3.0079
C7	2.4410	3.4251	2.8236	1.5256	2.1760	2.1542		1.0996	1.0967	2.6298	3.8089	1.8217
H8	2.8504	3.9078	2.8005	2.1862	2.4567	3.0704	1.0996		1.7812	3.1463	4.2790	2.4147
H9	3.4040	4.2839	3.8781	2.1966	2.6645	2.4239	1.0967	1.7812		3.5456	4.6880	2.4128
C10	1.5181	2.1393	2.1151	2.4538	3.4203	2.8333	2.6298	3.1463	3.5456		1.1992	1.8030
O11	2.4332	2.6490	2.8782	3.5877	4.5224	3.8396	3.8089	4.2790	4.6880	1.1992		2.6614
S12	2.7196	3.6168	3.2188	2.6770	3.6632	3.0079	1.8217	2.4147	2.4128	1.8030	2.6614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.456	C1	C4	H6	109.631
C1	C4	C7	106.771	C1	C10	O11	126.730
C1	C10	S12	109.649	H2	C1	H3	107.454
H2	C1	C4	114.719	H2	C1	C10	108.724
H3	C1	C4	111.146	H3	C1	C10	106.506
C4	C1	C10	107.967	C4	C7	H8	111.739
C4	C7	H9	112.765	C4	C7	S12	105.871
H5	C4	H6	107.780	H5	C4	C7	110.982
H6	C4	C7	109.190	C7	S12	C10	93.025
H8	C7	H9	108.392	H8	C7	S12	108.978
H9	C7	S12	108.994	O11	C10	S12	123.618

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

using model chemistry: B1B95/cc-pVDZ

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	-0.008
2	H	0.054
3	H	0.068
4	C	-0.045
5	H	0.036
6	H	0.051
7	C	-0.133
8	H	0.072
9	H	0.068
10	C	0.024
11	O	-0.195
12	S	0.008

	x	y	z	Total
	3.484	1.683	0.363	3.886
CHELPG
AIM
ESP

	x	y	z
x	10.306	-0.432	0.153
y	-0.432	9.588	0.152
z	0.153	0.152	6.212

<r²>	177.444
(<r²>)^1/2	13.321

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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