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	hartrees
Energy at 0K	-627.265615
Energy at 298.15K	-627.272901
Nuclear repulsion energy	294.638646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3700	3660	60.44
2	A	3118	3084	6.12
3	A	3061	3027	4.88
4	A	3001	2968	21.46
5	A	2979	2946	12.20
6	A	2903	2871	47.08
7	A	1667	1649	160.57
8	A	1409	1394	1.70
9	A	1390	1375	10.67
10	A	1346	1331	17.00
11	A	1283	1269	8.21
12	A	1254	1241	46.36
13	A	1229	1215	7.24
14	A	1149	1137	19.01
15	A	1109	1097	11.22
16	A	1095	1083	150.31
17	A	1017	1006	22.37
18	A	963	953	5.75
19	A	931	921	17.01
20	A	845	836	2.36
21	A	697	689	22.99
22	A	692	684	26.60
23	A	682	675	13.46
24	A	616	609	5.30
25	A	518	512	9.66
26	A	461	456	2.75
27	A	357	353	28.28
28	A	351	347	62.77
29	A	257	254	8.58
30	A	179	177	2.81

Atom	x (Å)	y (Å)	z (Å)
S1	0.068	-1.251	-0.119
C2	-0.848	0.239	0.028
C3	-0.111	1.355	0.034
C4	1.337	1.099	-0.187
C5	1.576	-0.322	0.279
O6	-2.175	0.082	0.078
H7	-0.547	2.354	0.087
H8	1.990	1.793	0.364
H9	1.706	-0.356	1.372
H10	1.595	1.200	-1.260
H11	2.433	-0.808	-0.202
H12	-2.595	0.957	-0.003

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7551	2.6164	2.6713	1.8153	2.6172	3.6628	3.6323	2.3886	3.1043	2.4074	3.4613
C2	1.7551		1.3370	2.3577	2.5003	1.3379	2.1371	3.2531	2.9460	2.9239	3.4517	1.8891
C3	2.6164	1.3370		1.4871	2.3911	2.4256	1.0914	2.1719	2.8317	2.1469	3.3478	2.5154
C4	2.6713	2.3577	1.4871		1.5142	3.6663	2.2803	1.1010	2.1641	1.1083	2.1997	3.9385
C5	1.8153	2.5003	2.3911	1.5142		3.7783	3.4209	2.1567	1.1006	2.1646	1.0970	4.3714
O6	2.6172	1.3379	2.4256	3.6663	3.7783		2.7955	4.5126	4.1143	4.1540	4.7021	0.9740
H7	3.6628	2.1371	1.0914	2.2803	3.4209	2.7955		2.6132	3.7510	2.7811	4.3548	2.4804
H8	3.6323	3.2531	2.1719	1.1010	2.1567	4.5126	2.6132		2.3910	1.7737	2.6987	4.6750
H9	2.3886	2.9460	2.8317	2.1641	1.1006	4.1143	3.7510	2.3910		3.0595	1.7918	4.7021
H10	3.1043	2.9239	2.1469	1.1083	2.1646	4.1540	2.7811	1.7737	3.0595		2.4196	4.3806
H11	2.4074	3.4517	3.3478	2.1997	1.0970	4.7021	4.3548	2.6987	1.7918	2.4196		5.3325
H12	3.4613	1.8891	2.5154	3.9385	4.3714	0.9740	2.4804	4.6750	4.7021	4.3806	5.3325

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	114.915	S1	C2	O6	114.922
S1	C5	C4	106.349	S1	C5	H9	107.459
S1	C5	H11	109.000	C2	S1	C5	88.880
C2	C3	C4	113.092	C2	C3	H7	122.977
C2	O6	H12	108.570	C3	C2	O6	130.131
C3	C4	C5	105.624	C3	C4	H8	113.267
C3	C4	H10	110.774	C4	C3	H7	123.618
C4	C5	H9	110.720	C4	C5	H11	113.836
C5	C4	H8	110.110	C5	C4	H10	110.304
H8	C4	H10	106.801	H9	C5	H11	109.241

All results from a given calculation for C₄H₆OS (4,5-dihydrothiophene-2-ol)

using model chemistry: LSDA/cc-pVTZ

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	S	0.006
2	C	0.073
3	C	-0.253
4	C	-0.202
5	C	-0.242
6	O	-0.208
7	H	0.117
8	H	0.115
9	H	0.137
10	H	0.113
11	H	0.127
12	H	0.217

	x	y	z	Total
	0.473	2.210	0.080	2.262
CHELPG
AIM
ESP

	x	y	z
x	11.510	0.277	0.018
y	0.277	11.568	0.153
z	0.018	0.153	6.927

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6OS (4,5-dihydrothiophene-2-ol)

using model chemistry: LSDA/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆OS (4,5-dihydrothiophene-2-ol)