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	hartrees
Energy at 0K	-627.130235
Energy at 298.15K	-627.137373
Nuclear repulsion energy	289.104418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3654	3586	34.20
2	A	3120	3062	12.08
3	A	3023	2967	4.45
4	A	3001	2944	10.00
5	A	2984	2928	27.47
6	A	2968	2912	39.28
7	A	1744	1712	106.93
8	A	1459	1432	1.45
9	A	1453	1426	9.91
10	A	1424	1397	10.78
11	A	1279	1255	76.56
12	A	1243	1220	18.00
13	A	1204	1182	7.81
14	A	1141	1120	143.90
15	A	1107	1086	0.01
16	A	1088	1068	3.33
17	A	1020	1001	15.28
18	A	954	936	0.70
19	A	898	881	0.03
20	A	874	858	4.24
21	A	786	771	6.23
22	A	739	725	52.05
23	A	727	713	0.94
24	A	604	593	0.61
25	A	482	473	11.55
26	A	476	467	0.29
27	A	429	421	97.73
28	A	375	368	13.32
29	A	224	220	4.37
30	A	66	65	4.29

Atom	x (Å)	y (Å)	z (Å)
S1	-1.536	-0.519	-0.000
C2	0.159	-1.172	0.000
C3	1.048	0.021	-0.000
C4	0.467	1.228	-0.000
C5	-1.015	1.239	0.000
O6	2.361	-0.277	-0.000
H7	0.348	-1.798	0.892
H8	1.031	2.168	-0.000
H9	-1.436	1.745	-0.890
H10	0.348	-1.799	-0.891
H11	-1.435	1.744	0.891
H12	2.871	0.560	0.000

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8165	2.6390	2.6571	1.8338	3.9046	2.4456	3.7163	2.4344	2.4455	2.4345	4.5365
C2	1.8165		1.4869	2.4191	2.6818	2.3768	1.1061	3.4520	3.4416	1.1061	3.4410	3.2170
C3	2.6390	1.4869		1.3395	2.3954	1.3471	2.1437	2.1476	3.1515	2.1437	3.1512	1.9012
C4	2.6571	2.4191	1.3395		1.4815	2.4194	3.1573	1.0970	2.1632	3.1576	2.1632	2.4950
C5	1.8338	2.6818	2.3954	1.4815		3.7009	3.4468	2.2471	1.1072	3.4473	1.1072	3.9444
O6	3.9046	2.3768	1.3471	2.4194	3.7009		2.6770	2.7836	4.3930	2.6767	4.3927	0.9796
H7	2.4456	1.1061	2.1437	3.1573	3.4468	2.6770		4.1231	4.3489	1.7830	3.9662	3.5669
H8	3.7163	3.4520	2.1476	1.0970	2.2471	2.7836	4.1231		2.6568	4.1234	2.6570	2.4435
H9	2.4344	3.4416	3.1515	2.1632	1.1072	4.3930	4.3489	2.6568		3.9677	1.7814	4.5546
H10	2.4455	1.1061	2.1437	3.1576	3.4473	2.6767	1.7830	4.1234	3.9677		4.3489	3.5671
H11	2.4345	3.4410	3.1512	2.1632	1.1072	4.3927	3.9662	2.6570	1.7814	4.3489		4.5541
H12	4.5365	3.2170	1.9012	2.4950	3.9444	0.9796	3.5669	2.4435	4.5546	3.5671	4.5541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.611	S1	C2	H7	111.269
S1	C2	H10	111.261	S1	C5	C4	106.057
S1	C5	H9	109.236	S1	C5	H11	109.242
C2	S1	C5	94.560	C2	C3	C4	117.627
C2	C3	O6	113.910	C3	C2	H7	110.670
C3	C2	H10	110.672	C3	C4	C5	116.145
C3	C4	H8	123.327	C3	O6	H12	108.564
C4	C3	O6	128.463	C4	C5	H9	112.566
C4	C5	H11	112.565	C5	C4	H8	120.528
H7	C2	H10	107.405	H9	C5	H11	107.125

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

using model chemistry: LSDA/6-31G*

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	0.105
2	C	-0.545
3	C	0.296
4	C	-0.170
5	C	-0.537
6	O	-0.570
7	H	0.220
8	H	0.145
9	H	0.207
10	H	0.220
11	H	0.207
12	H	0.423

	x	y	z	Total
	2.163	1.862	0.002	2.854
CHELPG
AIM
ESP

	x	y	z
x	10.168	-0.604	0.000
y	-0.604	10.186	-0.000
z	0.000	-0.000	5.531

<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/6-31G*

States and conformations

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