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	hartrees
Energy at 0K	-627.179744
Energy at 298.15K	-627.186829
Nuclear repulsion energy	289.838619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3724	3682	74.92
2	A	3179	3143	6.61
3	A	3082	3047	3.82
4	A	2998	2964	26.67
5	A	2983	2949	5.66
6	A	2920	2887	45.09
7	A	1695	1676	50.65
8	A	1385	1370	28.87
9	A	1365	1350	8.31
10	A	1357	1342	139.34
11	A	1252	1238	21.90
12	A	1213	1199	23.35
13	A	1199	1185	1.62
14	A	1136	1123	8.19
15	A	1100	1088	74.70
16	A	1086	1074	10.32
17	A	994	983	0.61
18	A	951	940	2.51
19	A	902	892	22.71
20	A	816	807	24.38
21	A	792	783	5.21
22	A	743	734	27.39
23	A	676	668	1.80
24	A	539	533	2.31
25	A	490	484	3.49
26	A	435	430	13.43
27	A	367	363	5.02
28	A	280	277	73.16
29	A	224	221	18.48
30	A	170	168	1.60

Atom	x (Å)	y (Å)	z (Å)
S1	-1.553	-0.527	-0.090
C2	0.095	-1.123	0.085
C3	1.025	-0.155	0.021
C4	0.484	1.217	-0.217
C5	-0.957	1.172	0.249
O6	2.359	-0.395	0.027
H7	0.288	-2.199	0.165
H8	1.053	1.999	0.329
H9	-1.613	1.896	-0.265
H10	0.554	1.452	-1.305
H11	-1.014	1.333	1.343
H12	2.834	0.448	0.135

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7615	2.6078	2.6847	1.8319	3.9160	2.5000	3.6539	2.4300	3.1357	2.4096	4.5007
C2	1.7615		1.3438	2.3909	2.5295	2.3786	1.0962	3.2745	3.4861	2.9618	2.9742	3.1586
C3	2.6078	1.3438		1.4942	2.3963	1.3546	2.1776	2.1760	3.3542	2.1364	2.8500	1.9106
C4	2.6847	2.3909	1.4942		1.5149	2.4842	3.4428	1.1107	2.2046	1.1154	2.1661	2.4979
C5	1.8319	2.5295	2.3963	1.5149		3.6738	3.5941	2.1755	1.1041	2.1852	1.1081	3.8616
O6	3.9160	2.3786	1.3546	2.4842	3.6738		2.7503	2.7428	4.5941	2.9052	4.0118	0.9742
H7	2.5000	1.0962	2.1776	3.4428	3.5941	2.7503		4.2702	4.5350	3.9450	3.9444	3.6738
H8	3.6539	3.2745	2.1760	1.1107	2.1755	2.7428	4.2702		2.7339	1.7938	2.3973	2.3692
H9	2.4300	3.4861	3.3542	2.2046	1.1041	4.5941	4.5350	2.7339		2.4440	1.8066	4.6942
H10	3.1357	2.9618	2.1364	1.1154	2.1852	2.9052	3.9450	1.7938	2.4440		3.0800	2.8776
H11	2.4096	2.9742	2.8500	2.1661	1.1081	4.0118	3.9444	2.3973	1.8066	3.0800		4.1298
H12	4.5007	3.1586	1.9106	2.4979	3.8616	0.9742	3.6738	2.3692	4.6942	2.8776	4.1298

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	113.554	S1	C2	H7	120.249
S1	C5	C4	106.287	S1	C5	H9	109.196
S1	C5	H11	107.526	C2	S1	C5	89.465
C2	C3	C4	114.698	C2	C3	O6	123.638
C3	C2	H7	126.067	C3	C4	C5	105.566
C3	C4	H8	112.470	C3	C4	H10	109.050
C3	O6	H12	109.163	C4	C3	C5	37.517
C4	C5	H9	113.731	C4	C5	H11	110.373
C5	C4	H8	110.967	C5	C4	H10	111.454
H8	C4	H10	107.378	H9	C5	H11	109.500

All results from a given calculation for C₄H₆OS (4,5-dihydrothiophene-3-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	0.220
2	C	0.346
3	C	0.299
4	C	0.646
5	C	0.315
6	O	-0.444
7	H	-0.526
8	H	-0.272
9	H	-0.211
10	H	-0.243
11	H	-0.246
12	H	0.117

	x	y	z	Total
	1.389	2.690	0.324	3.045
CHELPG
AIM
ESP

	x	y	z
x	13.396	0.970	0.059
y	0.970	11.535	-0.171
z	0.059	-0.171	8.535

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6OS (4,5-dihydrothiophene-3-ol)

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₆OS (4,5-dihydrothiophene-3-ol)