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	hartrees
Energy at 0K	-629.337430
Energy at 298.15K	-629.344906
HF Energy	-629.337430
Nuclear repulsion energy	289.458086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3088	3035	13.90
2	A	3078	3025	11.08
3	A	3058	3005	24.40
4	A	3018	2966	24.96
5	A	3007	2955	32.67
6	A	2990	2939	10.55
7	A	1749	1719	408.37
8	A	1475	1450	0.31
9	A	1461	1436	6.11
10	A	1434	1409	7.17
11	A	1331	1308	0.29
12	A	1284	1262	6.59
13	A	1277	1256	6.73
14	A	1224	1203	1.63
15	A	1161	1141	2.18
16	A	1095	1076	4.19
17	A	1038	1020	35.49
18	A	1011	994	0.45
19	A	1000	983	63.97
20	A	897	882	8.89
21	A	857	842	6.70
22	A	820	806	18.48
23	A	665	653	2.37
24	A	603	592	29.30
25	A	582	572	20.03
26	A	469	461	1.33
27	A	465	457	1.72
28	A	386	379	4.56
29	A	224	220	1.17
30	A	126	124	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	-0.121	1.426	0.188
H2	-0.582	2.263	-0.349
H3	-0.125	1.674	1.262
C4	1.289	1.073	-0.291
H5	2.045	1.773	0.090
H6	1.324	1.102	-1.389
C7	1.586	-0.360	0.190
H8	1.857	-0.380	1.255
H9	2.385	-0.840	-0.386
C10	-1.008	0.187	0.019
O11	-2.220	0.173	-0.051
S12	0.023	-1.309	-0.044

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	O11	S12
C1		1.0963	1.1025	1.5303	2.1956	2.1631	2.4703	2.8829	3.4266	1.5331	2.4560	2.7480
H2	1.0963		1.7754	2.2182	2.7077	2.4621	3.4454	3.9378	4.2932	2.1514	2.6721	3.6354
H3	1.1025	1.7754		2.1850	2.4686	3.0753	2.8658	2.8545	3.9161	2.1294	2.8916	3.2591
C4	1.5303	2.2182	2.1850		1.0985	1.0992	1.5402	2.1960	2.2066	2.4816	3.6306	2.7085
H5	2.1956	2.7077	2.4686	1.0985		1.7775	2.1840	2.4554	2.6780	3.4412	4.5573	3.6883
H6	2.1631	2.4621	3.0753	1.0992	1.7775		2.1677	3.0773	2.4295	2.8736	3.9002	3.0512
C7	2.4703	3.4454	2.8658	1.5402	2.1840	2.1677		1.0983	1.0956	2.6568	3.8510	1.8437
H8	2.8829	3.9378	2.8545	2.1960	2.4554	3.0773	1.0983		1.7836	3.1711	4.3165	2.4314
H9	3.4266	4.2932	3.9161	2.2066	2.6780	2.4295	1.0956	1.7836		3.5679	4.7269	2.4320
C10	1.5331	2.1514	2.1294	2.4816	3.4412	2.8736	2.6568	3.1711	3.5679		1.2141	1.8175
O11	2.4560	2.6721	2.8916	3.6306	4.5573	3.9002	3.8510	4.3165	4.7269	1.2141		2.6884
S12	2.7480	3.6354	3.2591	2.7085	3.6883	3.0512	1.8437	2.4314	2.4320	1.8175	2.6884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.466	C1	C4	H6	109.532
C1	C4	C7	107.041	C1	C10	O11	126.386
C1	C10	S12	109.764	H2	C1	H3	107.618
H2	C1	C4	114.364	H2	C1	C10	108.547
H3	C1	C4	111.087	H3	C1	C10	106.846
C4	C1	C10	108.098	C4	C7	H8	111.282
C4	C7	H9	112.564	C4	C7	S12	106.095
H5	C4	H6	107.833	H5	C4	C7	110.720
H6	C4	C7	109.217	C7	S12	C10	93.279
H8	C7	H9	108.493	H8	C7	S12	109.010
H9	C7	S12	109.320	O11	C10	S12	123.788

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

using model chemistry: B97D3/6-31+G**

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	-0.251
2	H	0.187
3	H	0.189
4	C	-0.285
5	H	0.164
6	H	0.177
7	C	-0.445
8	H	0.196
9	H	0.191
10	C	0.037
11	O	-0.353
12	S	0.192

	x	y	z	Total
	3.980	1.742	0.384	4.362
CHELPG
AIM
ESP

	x	y	z
x	11.751	-0.560	0.106
y	-0.560	11.076	0.144
z	0.106	0.144	7.661

<r²>	181.083
(<r²>)^1/2	13.457

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

using model chemistry: B97D3/6-31+G**

States and conformations

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