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	hartrees
Energy at 0K	-629.079390
Energy at 298.15K	-629.087036
Nuclear repulsion energy	291.861903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3014	9.13
2	A	3158	3004	6.65
3	A	3142	2988	15.80
4	A	3100	2948	18.05
5	A	3091	2939	21.87
6	A	3071	2920	5.90
7	A	1864	1773	361.24
8	A	1525	1450	0.45
9	A	1509	1435	7.10
10	A	1482	1409	8.28
11	A	1379	1312	0.41
12	A	1332	1267	6.11
13	A	1326	1261	6.23
14	A	1264	1202	2.58
15	A	1208	1148	1.30
16	A	1132	1077	10.67
17	A	1092	1038	63.71
18	A	1049	997	38.87
19	A	1047	995	9.17
20	A	940	894	9.03
21	A	884	840	8.95
22	A	851	809	13.14
23	A	716	681	2.13
24	A	639	607	38.51
25	A	606	576	10.83
26	A	486	462	0.82
27	A	479	456	2.06
28	A	405	385	3.10
29	A	231	220	1.50
30	A	132	125	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.118	1.429	0.028
H2	-0.457	2.128	-0.741
H3	-0.255	1.902	1.006
C4	1.345	1.012	-0.227
H5	2.085	1.717	0.161
H6	1.482	0.933	-1.310
C7	1.519	-0.397	0.347
H8	1.580	-0.391	1.438
H9	2.407	-0.889	-0.057
C10	-0.963	0.196	0.002
O11	-2.177	0.190	0.111
S12	-0.007	-1.272	-0.143

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0933	1.0949	1.5416	2.2256	2.1437	2.4726	2.8604	3.4283	1.4956	2.4052	2.7086
H2	1.0933		1.7733	2.1803	2.7282	2.3472	3.3855	3.9041	4.2154	2.1309	2.7282	3.4811
H3	1.0949	1.7733		2.2066	2.4946	3.0526	2.9776	2.9685	4.0004	2.1032	2.7259	3.3847
C4	1.5416	2.1803	2.2066		1.0938	1.0947	1.5314	2.1899	2.1844	2.4586	3.6325	2.6555
H5	2.2256	2.7282	2.4946	1.0938		1.7726	2.1969	2.5164	2.6350	3.4110	4.5284	3.6616
H6	2.1437	2.3472	3.0526	1.0947	1.7726		2.1249	3.0518	2.3969	2.8711	3.9954	2.9055
C7	2.4726	3.3855	2.9776	1.5314	2.1969	2.1249		1.0928	1.0925	2.5753	3.7501	1.8261
H8	2.8604	3.9041	2.9685	2.1899	2.5164	3.0518	1.0928		1.7792	2.9793	4.0270	2.4072
H9	3.4283	4.2154	4.0004	2.1844	2.6350	2.3969	1.0925	1.7792		3.5411	4.7128	2.4462
C10	1.4956	2.1309	2.1032	2.4586	3.4110	2.8711	2.5753	2.9793	3.5411		1.2191	1.7575
O11	2.4052	2.7282	2.7259	3.6325	4.5284	3.9954	3.7501	4.0270	4.7128	1.2191		2.6289
S12	2.7086	3.4811	3.3847	2.6555	3.6616	2.9055	1.8261	2.4072	2.4462	1.7575	2.6289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	114.162	C1	C4	H6	107.597
C1	C4	C7	107.146	C1	C10	O11	124.442
C1	C10	S12	112.487	H2	C1	H3	108.266
H2	C1	C4	110.520	H2	C1	C10	109.820
H3	C1	C4	112.534	H3	C1	C10	107.557
C4	C1	C10	108.085	C4	C7	H8	112.049
C4	C7	H9	111.614	C4	C7	S12	104.196
H5	C4	H6	108.189	H5	C4	C7	112.553
H6	C4	C7	106.849	C7	S12	C10	91.860
H8	C7	H9	109.009	H8	C7	S12	108.493
H9	C7	S12	111.393	O11	C10	S12	123.030

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

using model chemistry: HSEh1PBE/6-31G*

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	-0.390
2	H	0.216
3	H	0.211
4	C	-0.353
5	H	0.190
6	H	0.198
7	C	-0.503
8	H	0.211
9	H	0.216
10	C	0.267
11	O	-0.422
12	S	0.158

	x	y	z	Total
	3.694	1.858	0.394	4.153
CHELPG
AIM
ESP

	x	y	z
x	10.021	-0.429	0.137
y	-0.429	9.317	0.149
z	0.137	0.149	6.279

<r²>	177.945
(<r²>)^1/2	13.340

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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