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	hartrees
Energy at 0K	-623.901019
Energy at 298.15K	-623.908141
Nuclear repulsion energy	287.669124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3430	3373	21.18
2	A	3193	3141	1.68
3	A	3152	3100	0.77
4	A	3042	2992	6.08
5	A	2971	2922	27.55
6	A	2954	2905	6.36
7	A	1635	1608	14.05
8	A	1454	1430	7.70
9	A	1419	1396	4.06
10	A	1309	1287	2.83
11	A	1286	1264	52.12
12	A	1267	1246	14.32
13	A	1220	1200	22.34
14	A	1149	1130	5.23
15	A	1128	1109	27.44
16	A	1094	1076	216.42
17	A	1020	1004	6.47
18	A	974	958	21.59
19	A	938	923	9.53
20	A	924	908	2.64
21	A	772	759	28.88
22	A	680	669	68.70
23	A	659	648	21.73
24	A	564	555	59.49
25	A	465	457	9.76
26	A	429	422	16.48
27	A	397	390	111.97
28	A	386	380	12.99
29	A	281	276	23.33
30	A	68	67	2.22

Atom	x (Å)	y (Å)	z (Å)
S1	-0.364	-1.316	-0.066
C2	0.894	0.149	0.393
C3	0.197	1.393	-0.119
C4	-1.279	1.191	0.012
C5	-1.686	-0.080	0.005
O6	2.143	0.044	-0.214
H7	0.894	0.107	1.500
H8	0.488	1.486	-1.188
H9	-1.974	2.034	0.032
H10	-2.718	-0.433	0.030
H11	0.571	2.281	0.420
H12	2.674	-0.683	0.227

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.9846	2.7664	2.6693	1.8105	2.8558	2.4611	3.1366	3.7173	2.5150	3.7482	3.1174
C2	1.9846		1.5145	2.4398	2.6189	1.3924	1.1079	2.1101	3.4504	3.6758	2.1569	1.9718
C3	2.7664	1.5145		1.4964	2.3944	2.3692	2.1819	1.1117	2.2689	3.4426	1.1046	3.2495
C4	2.6693	2.4398	1.4964		1.3346	3.6164	2.8480	2.1572	1.0924	2.1689	2.1860	4.3799
C5	1.8105	2.6189	2.3944	1.3346		3.8372	2.9874	2.9339	2.1338	1.0902	3.2929	4.4071
O6	2.8558	1.3924	2.3692	3.6164	3.8372		2.1213	2.4019	4.5789	4.8896	2.8073	1.0016
H7	2.4611	1.1079	2.1819	2.8480	2.9874	2.1213		3.0486	3.7539	3.9361	2.4495	2.3265
H8	3.1366	2.1101	1.1117	2.1572	2.9339	2.4019	3.0486		2.8017	3.9299	1.7959	3.3887
H9	3.7173	3.4504	2.2689	1.0924	2.1338	4.5789	3.7539	2.8017		2.5763	2.5857	5.3867
H10	2.5150	3.6758	3.4426	2.1689	1.0902	4.8896	3.9361	3.9299	2.5763		4.2815	5.4008
H11	3.7482	2.1569	1.1046	2.1860	3.2929	2.8073	2.4495	1.7959	2.5857	4.2815		3.6395
H12	3.1174	1.9718	3.2495	4.3799	4.4071	1.0016	2.3265	3.3887	5.3867	5.4008	3.6395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	103.672	S1	C2	O6	114.340
S1	C2	H7	101.692	S1	C5	C4	115.309
S1	C5	H10	118.096	C2	S1	C5	87.147
C2	C3	C4	108.255	C2	C3	H8	105.906
C2	C3	H11	109.889	C2	O6	H12	109.826
C3	C2	O6	109.109	C3	C2	H7	111.675
C3	C4	C5	115.396	C3	C4	H9	121.649
C4	C3	H8	110.741	C4	C3	H11	113.524
C4	C5	H10	126.593	C5	C4	H9	122.783
O6	C2	H7	115.612	H8	C3	H11	108.254

All results from a given calculation for C₄H₆OS (2,3-dihydrothiophene-2-ol)

using model chemistry: LSDA/3-21G

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	0.271
2	C	-0.177
3	C	-0.488
4	C	-0.145
5	C	-0.540
6	O	-0.502
7	H	0.243
8	H	0.265
9	H	0.217
10	H	0.242
11	H	0.240
12	H	0.373

	x	y	z	Total
	0.912	1.084	1.543	2.095
CHELPG
AIM
ESP

	x	y	z
x	9.828	0.043	0.166
y	0.043	10.190	0.092
z	0.166	0.092	4.858

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6OS (2,3-dihydrothiophene-2-ol)

using model chemistry: LSDA/3-21G

States and conformations

All results from a given calculation for C₄H₆OS (2,3-dihydrothiophene-2-ol)