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	hartrees
Energy at 0K	-619.771549
Energy at 298.15K	-619.778581
Nuclear repulsion energy	285.491459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3673	3289	13.62
2	A	3440	3081	12.98
3	A	3357	3006	0.66
4	A	3332	2984	2.30
5	A	3267	2925	3.00
6	A	3248	2909	7.97
7	A	1843	1650	54.64
8	A	1642	1471	1.67
9	A	1630	1460	1.75
10	A	1553	1390	1.48
11	A	1371	1228	4.72
12	A	1354	1212	33.24
13	A	1314	1176	3.86
14	A	1246	1116	57.26
15	A	1213	1086	0.12
16	A	1191	1067	0.01
17	A	1091	977	8.56
18	A	1013	908	0.18
19	A	957	857	0.51
20	A	939	841	0.17
21	A	893	799	2.16
22	A	829	742	0.14
23	A	777	696	26.37
24	A	645	578	1.22
25	A	540	484	69.79
26	A	503	450	0.28
27	A	469	420	14.88
28	A	365	327	8.41
29	A	232	207	1.61
30	A	78	70	0.78

Atom	x (Å)	y (Å)	z (Å)
S1	-1.562	-0.510	-0.000
C2	0.129	-1.182	0.000
C3	1.066	0.017	0.000
C4	0.484	1.236	-0.000
C5	-1.022	1.238	0.000
O6	2.422	-0.301	-0.000
H7	0.314	-1.817	0.890
H8	1.044	2.179	-0.000
H9	-1.428	1.767	-0.887
H10	0.315	-1.818	-0.889
H11	-1.428	1.767	0.888
H12	2.867	0.628	-0.000

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8197	2.6807	2.6900	1.8298	3.9900	2.4542	3.7446	2.4477	2.4542	2.4478	4.5737
C2	1.8197		1.5225	2.4448	2.6804	2.4573	1.1086	3.4837	3.4514	1.1086	3.4510	3.2833
C3	2.6807	1.5225		1.3511	2.4191	1.3930	2.1732	2.1617	3.1734	2.1732	3.1732	1.9022
C4	2.6900	2.4448	1.3511		1.5059	2.4740	3.1854	1.0964	2.1734	3.1856	2.1734	2.4601
C5	1.8298	2.6804	2.4191	1.5059		3.7727	3.4519	2.2702	1.1101	3.4523	1.1101	3.9373
O6	3.9900	2.4573	1.3930	2.4740	3.7727		2.7451	2.8369	4.4596	2.7449	4.4594	1.0302
H7	2.4542	1.1086	2.1732	3.1854	3.4519	2.7451		4.1587	4.3640	1.7786	3.9853	3.6458
H8	3.7446	3.4837	2.1617	1.0964	2.2702	2.8369	4.1587		2.6584	4.1589	2.6585	2.3937
H9	2.4477	3.4514	3.1734	2.1734	1.1101	4.4596	4.3640	2.6584		3.9863	1.7755	4.5316
H10	2.4542	1.1086	2.1732	3.1856	3.4523	2.7449	1.7786	4.1589	3.9863		4.3640	3.6457
H11	2.4478	3.4510	3.1732	2.1734	1.1101	4.4594	3.9853	2.6585	1.7755	4.3640		4.5315
H12	4.5737	3.2833	1.9022	2.4601	3.9373	1.0302	3.6458	2.3937	4.5316	3.6457	4.5315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	106.315	S1	C2	H7	111.563
S1	C2	H10	111.560	S1	C5	C4	107.095
S1	C5	H9	110.323	S1	C5	H11	110.326
C2	S1	C5	94.522	C2	C3	C4	116.465
C2	C3	O6	114.809	C3	C2	H7	110.385
C3	C2	H10	110.387	C3	C4	C5	115.603
C3	C4	H8	123.737	C3	O6	H12	102.413
C4	C3	O6	128.726	C4	C5	H9	111.469
C4	C5	H11	111.468	C5	C4	H8	120.660
H7	C2	H10	106.683	H9	C5	H11	106.204

All results from a given calculation for C₄H₆OS (2,5-dihydrothiophene-3-ol)

using model chemistry: LSDA/STO-3G

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	0.130
2	C	-0.262
3	C	0.045
4	C	-0.161
5	C	-0.253
6	O	-0.199
7	H	0.104
8	H	0.082
9	H	0.096
10	H	0.104
11	H	0.096
12	H	0.219

	x	y	z	Total
	1.356	1.189	0.000	1.804
CHELPG
AIM
ESP

	x	y	z
x	6.026	-0.716	0.000
y	-0.716	5.961	-0.000
z	0.000	-0.000	2.017

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6OS (2,5-dihydrothiophene-3-ol)

using model chemistry: LSDA/STO-3G

States and conformations

All results from a given calculation for C₄H₆OS (2,5-dihydrothiophene-3-ol)