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	hartrees
Energy at 0K	-629.395759
Energy at 298.15K	-629.402778
HF Energy	-629.395759
Nuclear repulsion energy	288.202225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3770	3721	55.57
2	A	3176	3135	5.99
3	A	3074	3034	12.15
4	A	3001	2962	42.35
5	A	2975	2936	14.77
6	A	2928	2890	58.60
7	A	1657	1636	39.84
8	A	1454	1435	3.55
9	A	1440	1421	3.46
10	A	1329	1312	113.11
11	A	1284	1268	26.99
12	A	1257	1241	30.96
13	A	1202	1186	5.62
14	A	1163	1148	13.80
15	A	1131	1117	87.99
16	A	1120	1105	16.75
17	A	986	973	2.63
18	A	966	954	1.08
19	A	893	881	18.80
20	A	802	791	36.64
21	A	793	783	1.24
22	A	764	754	26.51
23	A	652	644	2.23
24	A	533	526	3.02
25	A	493	487	2.11
26	A	434	428	10.99
27	A	371	367	3.60
28	A	259	256	51.94
29	A	210	207	40.87
30	A	156	154	1.70

Atom	x (Å)	y (Å)	z (Å)
S1	-1.557	-0.545	-0.082
C2	0.105	-1.122	0.076
C3	1.030	-0.153	0.021
C4	0.487	1.238	-0.201
C5	-0.986	1.184	0.226
O6	2.380	-0.395	0.021
H7	0.301	-2.183	0.155
H8	1.031	1.997	0.377
H9	-1.625	1.874	-0.326
H10	0.587	1.502	-1.266
H11	-1.083	1.379	1.299
H12	2.847	0.435	0.172

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7661	2.6187	2.7150	1.8464	3.9416	2.4882	3.6564	2.4327	3.1921	2.4150	4.5189
C2	1.7661		1.3409	2.4067	2.5552	2.3895	1.0823	3.2673	3.4828	2.9865	3.0263	3.1548
C3	2.6187	1.3409		1.5099	2.4280	1.3719	2.1615	2.1793	3.3583	2.1430	2.9057	1.9157
C4	2.7150	2.4067	1.5099		1.5350	2.5105	3.4450	1.0983	2.2087	1.1015	2.1755	2.5208
C5	1.8464	2.5552	2.4280	1.5350		3.7243	3.6053	2.1801	1.0907	2.1917	1.0941	3.9062
O6	3.9416	2.3895	1.3719	2.5105	3.7243		2.7460	2.7696	4.6164	2.9109	4.0954	0.9642
H7	2.4882	1.0823	2.1615	3.4450	3.6053	2.7460		4.2494	4.5170	3.9603	3.9889	3.6525
H8	3.6564	3.2673	2.1793	1.0983	2.1801	2.7696	4.2494		2.7495	1.7724	2.3870	2.4043
H9	2.4327	3.4828	3.3583	2.2087	1.0907	4.6164	4.5170	2.7495		2.4315	1.7830	4.7238
H10	3.1921	2.9865	2.1430	1.1015	2.1917	2.9109	3.9603	1.7724	2.4315		3.0626	2.8832
H11	2.4150	3.0263	2.9057	2.1755	1.0941	4.0954	3.9889	2.3870	1.7830	3.0626		4.1957
H12	4.5189	3.1548	1.9157	2.5208	3.9062	0.9642	3.6525	2.4043	4.7238	2.8832	4.1957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	114.019	S1	C2	H7	120.048
S1	C5	C4	106.426	S1	C5	H9	109.315
S1	C5	H11	107.641	C2	S1	C5	90.110
C2	C3	C4	115.014	C2	C3	O6	123.352
C3	C2	H7	125.874	C3	C4	C5	105.752
C3	C4	H8	112.468	C3	C4	H10	109.239
C3	O6	H12	108.885	C4	C3	C5	37.471
C4	C5	H9	113.537	C4	C5	H11	110.406
C5	C4	H8	110.735	C5	C4	H10	111.363
H8	C4	H10	107.334	H9	C5	H11	109.318

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.417
2	C	0.109
3	C	0.289
4	C	0.089
5	C	-0.321
6	O	-0.638
7	H	0.116
8	H	0.116
9	H	0.132
10	H	0.136
11	H	0.148
12	H	0.241

	x	y	z	Total
	1.281	2.673	0.365	2.987
CHELPG
AIM
ESP

	x	y	z
x	13.273	0.939	0.047
y	0.939	11.297	-0.123
z	0.047	-0.123	8.334

<r²>	190.186
(<r²>)^1/2	13.791

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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