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	hartrees
Energy at 0K	-627.470155
Energy at 298.15K	-627.478114
HF Energy	-627.470155
Nuclear repulsion energy	294.035049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3263	2958	17.30
2	A	3254	2949	14.58
3	A	3229	2927	38.69
4	A	3204	2904	19.59
5	A	3186	2887	29.20
6	A	3173	2876	9.23
7	A	1970	1785	502.65
8	A	1628	1475	0.15
9	A	1612	1461	5.21
10	A	1584	1435	7.94
11	A	1481	1342	0.96
12	A	1444	1309	1.29
13	A	1427	1293	9.50
14	A	1354	1227	1.88
15	A	1294	1173	1.81
16	A	1213	1099	17.42
17	A	1165	1056	85.24
18	A	1122	1017	6.13
19	A	1095	993	10.24
20	A	973	882	10.07
21	A	937	849	4.49
22	A	902	818	12.74
23	A	750	680	3.83
24	A	680	617	39.85
25	A	653	592	10.68
26	A	525	476	0.77
27	A	513	465	3.52
28	A	444	402	4.25
29	A	244	221	1.51
30	A	132	120	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.119	1.412	0.191
H2	-0.572	2.239	-0.335
H3	-0.122	1.649	1.249
C4	1.279	1.052	-0.290
H5	2.028	1.741	0.078
H6	1.309	1.077	-1.371
C7	1.561	-0.372	0.187
H8	1.833	-0.391	1.232
H9	2.344	-0.853	-0.378
C10	-0.991	0.187	0.021
O11	-2.165	0.177	-0.056
S12	0.007	-1.284	-0.043

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0799	1.0852	1.5211	2.1750	2.1427	2.4504	2.8536	3.3939	1.5132	2.4025	2.7092
H2	1.0799		1.7496	2.1993	2.6794	2.4419	3.4119	3.8930	4.2503	2.1250	2.6206	3.5828
H3	1.0852	1.7496		2.1654	2.4507	3.0408	2.8371	2.8256	3.8722	2.0981	2.8360	3.2082
C4	1.5211	2.1993	2.1654		1.0820	1.0827	1.5280	2.1691	2.1844	2.4488	3.5612	2.6718
H5	2.1750	2.6794	2.4507	1.0820		1.7488	2.1666	2.4322	2.6526	3.3959	4.4773	3.6403
H6	2.1427	2.4419	3.0408	1.0827	1.7488		2.1428	3.0347	2.4046	2.8323	3.8226	3.0064
C7	2.4504	3.4119	2.8371	1.5280	2.1666	2.1428		1.0804	1.0787	2.6175	3.7745	1.8168
H8	2.8536	3.8930	2.8256	2.1691	2.4322	3.0347	1.0804		1.7522	3.1258	4.2384	2.3993
H9	3.3939	4.2503	3.8722	2.1844	2.6526	2.4046	1.0787	1.7522		3.5156	4.6366	2.4000
C10	1.5132	2.1250	2.0981	2.4488	3.3959	2.8323	2.6175	3.1258	3.5156		1.1772	1.7785
O11	2.4025	2.6206	2.8360	3.5612	4.4773	3.8226	3.7745	4.2384	4.6366	1.1772		2.6183
S12	2.7092	3.5828	3.2082	2.6718	3.6403	3.0064	1.8168	2.3993	2.4000	1.7785	2.6183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.247	C1	C4	H6	109.613
C1	C4	C7	106.962	C1	C10	O11	126.047
C1	C10	S12	110.521	H2	C1	H3	107.820
H2	C1	C4	114.397	H2	C1	C10	108.915
H3	C1	C4	111.267	H3	C1	C10	106.527
C4	C1	C10	107.615	C4	C7	H8	111.367
C4	C7	H9	112.721	C4	C7	S12	105.707
H5	C4	H6	107.779	H5	C4	C7	111.070
H6	C4	C7	109.140	C7	S12	C10	93.436
H8	C7	H9	108.493	H8	C7	S12	109.165
H9	C7	S12	109.307	O11	C10	S12	123.431

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

using model chemistry: HF/Def2TZVPP

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	-0.060
2	H	0.080
3	H	0.066
4	C	-0.103
5	H	0.058
6	H	0.062
7	C	-0.097
8	H	0.072
9	H	0.080
10	C	0.257
11	O	-0.396
12	S	-0.021

	x	y	z	Total
	4.167	1.782	0.392	4.549
CHELPG
AIM
ESP

	x	y	z
x	10.543	-0.251	0.124
y	-0.251	9.656	0.097
z	0.124	0.097	6.949

<r²>	176.529
(<r²>)^1/2	13.286

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

using model chemistry: HF/Def2TZVPP

States and conformations

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