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	hartrees
Energy at 0K	-627.409301
Energy at 298.15K	-627.416991
HF Energy	-627.409301
Nuclear repulsion energy	293.211887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4141	3763	89.69
2	A	3328	3023	12.13
3	A	3281	2981	18.61
4	A	3225	2930	53.49
5	A	3203	2910	16.65
6	A	3156	2867	57.48
7	A	1835	1667	195.27
8	A	1631	1481	0.44
9	A	1607	1460	2.30
10	A	1497	1360	9.45
11	A	1459	1325	22.50
12	A	1416	1287	11.08
13	A	1368	1243	34.78
14	A	1296	1178	6.31
15	A	1254	1140	162.87
16	A	1253	1138	71.71
17	A	1117	1015	9.12
18	A	1082	983	18.36
19	A	979	890	13.55
20	A	935	849	0.61
21	A	854	776	56.20
22	A	755	686	3.48
23	A	737	670	11.42
24	A	678	616	8.03
25	A	586	532	3.45
26	A	511	464	3.65
27	A	392	356	10.41
28	A	345	313	109.93
29	A	276	251	14.25
30	A	162	147	1.89

Atom	x (Å)	y (Å)	z (Å)
S1	0.080	-1.263	-0.104
C2	-0.858	0.238	0.018
C3	-0.151	1.349	0.020
C4	1.331	1.139	-0.155
C5	1.614	-0.319	0.238
O6	-2.185	0.071	0.072
H7	-0.593	2.328	0.070
H8	1.917	1.809	0.465
H9	1.825	-0.396	1.295
H10	1.622	1.319	-1.187
H11	2.432	-0.754	-0.316
H12	-2.623	0.905	0.030

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7741	2.6253	2.7095	1.8329	2.6348	3.6576	3.6246	2.3983	3.1967	2.4160	3.4683
C2	1.7741		1.3167	2.3738	2.5430	1.3389	2.1072	3.2199	3.0379	2.9614	3.4523	1.8875
C3	2.6253	1.3167		1.5074	2.4383	2.4026	1.0749	2.1649	2.9285	2.1452	3.3478	2.5115
C4	2.7095	2.3738	1.5074		1.5369	3.6821	2.2725	1.0840	2.1689	1.0873	2.1960	3.9657
C5	1.8329	2.5430	2.4383	1.5369		3.8224	3.4502	2.1621	1.0809	2.1710	1.0796	4.4153
O6	2.6348	1.3389	2.4026	3.6821	3.8224		2.7619	4.4724	4.2181	4.1997	4.7064	0.9435
H7	3.6576	2.1072	1.0749	2.2725	3.4502	2.7619		2.5929	3.8427	2.7391	4.3352	2.4792
H8	3.6246	3.2199	2.1649	1.0840	2.1621	4.4724	2.5929		2.3587	1.7477	2.7285	4.6495
H9	2.3983	3.0379	2.9285	2.1689	1.0809	4.2181	3.8427	2.3587		3.0237	1.7587	4.8040
H10	3.1967	2.9614	2.1452	1.0873	2.1710	4.1997	2.7391	1.7477	3.0237		2.3895	4.4357
H11	2.4160	3.4523	3.3478	2.1960	1.0796	4.7064	4.3352	2.7285	1.7587	2.3895		5.3320
H12	3.4683	1.8875	2.5115	3.9657	4.4153	0.9435	2.4792	4.6495	4.8040	4.4357	5.3320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	115.493	S1	C2	O6	114.924
S1	C5	C4	106.709	S1	C5	H9	107.991
S1	C5	H11	109.364	C2	S1	C5	89.646
C2	C3	C4	114.227	C2	C3	H7	123.228
C2	O6	H12	110.384	C3	C2	O6	129.573
C3	C4	C5	106.441	C3	C4	H8	112.290
C3	C4	H10	110.496	C4	C3	H7	122.405
C4	C5	H9	110.687	C4	C5	H11	112.969
C5	C4	H8	109.966	C5	C4	H10	110.478
H8	C4	H10	107.205	H9	C5	H11	108.981

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

using model chemistry: HF/TZVP

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	-0.050
2	C	0.102
3	C	-0.264
4	C	-0.073
5	C	-0.202
6	O	-0.330
7	H	0.126
8	H	0.088
9	H	0.115
10	H	0.086
11	H	0.112
12	H	0.290

	x	y	z	Total
	0.943	2.668	0.119	2.832
CHELPG
AIM
ESP

	x	y	z
x	10.098	0.575	0.111
y	0.575	10.461	0.137
z	0.111	0.137	6.431

<r²>	179.579
(<r²>)^1/2	13.401

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

using model chemistry: HF/TZVP

States and conformations

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