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	hartrees
Energy at 0K	-629.454166
Energy at 298.15K	-629.461532
Nuclear repulsion energy	287.241891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3023	6.62
2	A	3133	3010	1.22
3	A	3120	2998	9.07
4	A	3076	2955	25.16
5	A	3065	2945	14.86
6	A	3051	2931	4.59
7	A	1839	1767	200.47
8	A	1507	1448	1.81
9	A	1459	1401	3.37
10	A	1457	1400	12.68
11	A	1311	1260	8.67
12	A	1302	1251	16.30
13	A	1231	1182	15.66
14	A	1225	1177	14.26
15	A	1168	1123	2.66
16	A	1138	1094	58.63
17	A	1097	1054	3.32
18	A	999	959	7.65
19	A	984	946	0.75
20	A	876	842	7.25
21	A	830	798	1.76
22	A	778	748	0.69
23	A	723	695	6.28
24	A	670	644	1.12
25	A	559	537	4.20
26	A	483	464	4.88
27	A	442	425	2.43
28	A	429	413	5.89
29	A	182	175	2.26
30	A	67	64	11.84

Atom	x (Å)	y (Å)	z (Å)
C1	-1.180	-0.088	-0.013
C2	-0.522	1.279	-0.208
H3	-1.121	2.048	0.287
H4	-0.539	1.486	-1.286
C5	0.919	1.204	0.292
H6	0.976	1.357	1.373
H7	1.580	1.922	-0.195
C8	-0.146	-1.217	0.137
S9	1.516	-0.497	-0.132
H10	-0.350	-2.003	-0.594
O11	-2.373	-0.283	0.019
H12	-0.246	-1.652	1.138

	C1	C2	H3	H4	C5	H6	H7	C8	S9	H10	O11	H12
C1		1.5288	2.1578	2.1227	2.4825	2.9423	3.4187	1.5382	2.7292	2.1669	1.2095	2.1546
C2	1.5288		1.0935	1.0979	1.5272	2.1804	2.1988	2.5478	2.7050	3.3095	2.4323	3.2368
H3	2.1578	1.0935		1.7693	2.2079	2.4616	2.7471	3.4113	3.6895	4.2176	2.6599	3.8962
H4	2.1227	1.0979	1.7693		2.1670	3.0641	2.4237	3.0799	3.0805	3.5623	2.8626	3.9756
C5	2.4825	1.5272	2.2079	2.1670		1.0940	1.0910	2.6493	1.8521	3.5607	3.6220	3.1978
H6	2.9423	2.1804	2.4616	3.0641	1.0940		1.7730	3.0683	2.4486	4.1133	3.9675	3.2559
H7	3.4187	2.1988	2.7471	2.4237	1.0910	1.7730		3.5978	2.4209	4.3923	4.5315	4.2287
C8	1.5382	2.5478	3.4113	3.0799	2.6493	3.0683	3.5978		1.8314	1.0924	2.4171	1.0957
S9	2.7292	2.7050	3.6895	3.0805	1.8521	2.4486	2.4209	1.8314		2.4419	3.8975	2.4598
H10	2.1669	3.3095	4.2176	3.5623	3.5607	4.1133	4.3923	1.0924	2.4419		2.7249	1.7698
O11	1.2095	2.4323	2.6599	2.8626	3.6220	3.9675	4.5315	2.4171	3.8975	2.7249		2.7650
H12	2.1546	3.2368	3.8962	3.9756	3.1978	3.2559	4.2287	1.0957	2.4598	1.7698	2.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	109.623	C1	C2	H4	106.674
C1	C2	C5	108.647	C1	C8	S9	107.865
C1	C8	H10	109.760	C1	C8	H12	108.608
C2	C1	C8	112.343	C2	C1	O11	124.897
C2	C5	H6	111.506	C2	C5	H7	113.187
C2	C5	S9	105.946	H3	C2	H4	107.681
H3	C2	C5	113.780	H4	C2	C5	110.201
C5	S9	C8	91.981	H6	C5	H7	108.475
H6	C5	S9	109.741	H7	C5	S9	107.875
C8	C1	O11	122.760	S9	C8	H10	110.721
S9	C8	H12	111.892	H10	C8	H12	107.965

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

using model chemistry: B3LYP/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	0.424
2	C	-0.254
3	H	0.141
4	H	0.154
5	C	-0.348
6	H	0.144
7	H	0.145
8	C	-0.402
9	S	0.087
10	H	0.168
11	O	-0.425
12	H	0.165

	x	y	z	Total
	0.977	1.304	0.330	1.663
CHELPG
AIM
ESP

	x	y	z
x	9.792	0.113	-0.207
y	0.113	9.037	0.045
z	-0.207	0.045	6.341

<r²>	187.113
(<r²>)^1/2	13.679

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

using model chemistry: B3LYP/6-31G**

States and conformations

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