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	hartrees
Energy at 0K	-627.181471
Energy at 298.15K	-627.188724
Nuclear repulsion energy	293.034146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3690	3649	61.23
2	A	3135	3100	6.42
3	A	3078	3043	5.11
4	A	3015	2981	20.32
5	A	2991	2958	12.96
6	A	2917	2884	51.28
7	A	1672	1653	163.51
8	A	1396	1380	2.34
9	A	1373	1358	11.07
10	A	1338	1322	18.20
11	A	1274	1260	5.62
12	A	1248	1234	56.24
13	A	1212	1198	5.61
14	A	1141	1128	22.08
15	A	1099	1086	56.25
16	A	1093	1080	94.81
17	A	1010	998	20.26
18	A	955	944	4.20
19	A	930	920	17.88
20	A	836	827	2.26
21	A	691	684	10.30
22	A	684	676	38.27
23	A	679	671	11.27
24	A	612	605	5.11
25	A	514	508	12.50
26	A	458	453	2.46
27	A	357	353	61.72
28	A	353	349	25.55
29	A	255	252	7.33
30	A	175	173	2.55

Atom	x (Å)	y (Å)	z (Å)
S1	0.061	-1.260	-0.119
C2	-0.850	0.244	0.027
C3	-0.104	1.365	0.031
C4	1.348	1.100	-0.187
C5	1.583	-0.328	0.280
O6	-2.184	0.090	0.079
H7	-0.539	2.373	0.089
H8	2.006	1.794	0.373
H9	1.717	-0.366	1.379
H10	1.612	1.202	-1.265
H11	2.441	-0.818	-0.213
H12	-2.604	0.968	0.002

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7648	2.6350	2.6888	1.8289	2.6265	3.6885	3.6541	2.4051	3.1280	2.4230	3.4759
C2	1.7648		1.3466	2.3686	2.5122	1.3432	2.1528	3.2678	2.9644	2.9415	3.4673	1.8976
C3	2.6350	1.3466		1.4927	2.4032	2.4398	1.0991	2.1803	2.8510	2.1575	3.3631	2.5314
C4	2.6888	2.3686	1.4927		1.5198	3.6829	2.2930	1.1082	2.1756	1.1151	2.2080	3.9590
C5	1.8289	2.5122	2.4032	1.5198		3.7949	3.4400	2.1654	1.1078	2.1745	1.1046	4.3919
O6	2.6265	1.3432	2.4398	3.6829	3.7949		2.8146	4.5325	4.1364	4.1776	4.7223	0.9769
H7	3.6885	2.1528	1.0991	2.2930	3.4400	2.8146		2.6251	3.7754	2.7982	4.3772	2.5000
H8	3.6541	3.2678	2.1803	1.1082	2.1654	4.5325	2.6251		2.3997	1.7858	2.7125	4.6983
H9	2.4051	2.9644	2.8510	2.1756	1.1078	4.1364	3.7754	2.3997		3.0756	1.8063	4.7272
H10	3.1280	2.9415	2.1575	1.1151	2.1745	4.1776	2.7982	1.7858	3.0756		2.4247	4.4089
H11	2.4230	3.4673	3.3631	2.2080	1.1046	4.7223	4.3772	2.7125	1.8063	2.4247		5.3569
H12	3.4759	1.8976	2.5314	3.9590	4.3919	0.9769	2.5000	4.6983	4.7272	4.4089	5.3569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	115.087	S1	C2	O6	114.678
S1	C5	C4	106.461	S1	C5	H9	107.410
S1	C5	H11	108.857	C2	S1	C5	88.685
C2	C3	C4	112.974	C2	C3	H7	123.026
C2	O6	H12	108.719	C3	C2	O6	130.204
C3	C4	C5	105.826	C3	C4	H8	113.092
C3	C4	H10	110.818	C4	C3	H7	123.731
C4	C5	H9	110.805	C4	C5	H11	113.619
C5	C4	H8	109.981	C5	C4	H10	110.283
H8	C4	H10	106.874	H9	C5	H11	109.450

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

using model chemistry: LSDA/aug-cc-pVDZ

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	0.186
2	C	-0.015
3	C	0.820
4	C	0.601
5	C	0.307
6	O	-0.454
7	H	-0.635
8	H	-0.227
9	H	-0.260
10	H	-0.283
11	H	-0.204
12	H	0.165

	x	y	z	Total
	0.642	2.258	0.093	2.349
CHELPG
AIM
ESP

	x	y	z
x	12.417	0.321	-0.056
y	0.321	12.611	0.170
z	-0.056	0.170	8.527

<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/aug-cc-pVDZ

States and conformations

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