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	hartrees
Energy at 0K	-629.383403
Energy at 298.15K	-629.390440
HF Energy	-629.383403
Nuclear repulsion energy	287.127394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3743	3689	45.95
2	A	3189	3143	5.47
3	A	3089	3044	13.91
4	A	3016	2973	41.85
5	A	2985	2942	17.88
6	A	2942	2899	57.56
7	A	1663	1639	31.23
8	A	1460	1439	3.39
9	A	1444	1423	3.00
10	A	1328	1309	88.08
11	A	1288	1270	31.78
12	A	1262	1243	44.66
13	A	1205	1188	3.51
14	A	1169	1152	12.83
15	A	1133	1116	68.18
16	A	1122	1106	40.59
17	A	990	976	2.83
18	A	970	956	1.15
19	A	894	882	17.65
20	A	798	787	31.59
21	A	791	779	12.61
22	A	753	742	29.88
23	A	648	639	2.85
24	A	530	523	2.35
25	A	493	486	2.02
26	A	433	427	12.76
27	A	372	367	6.43
28	A	261	257	76.74
29	A	222	219	30.64
30	A	157	155	3.53

Atom	x (Å)	y (Å)	z (Å)
S1	-1.568	-0.547	-0.082
C2	0.111	-1.125	0.080
C3	1.033	-0.153	0.025
C4	0.489	1.239	-0.205
C5	-0.982	1.194	0.227
O6	2.387	-0.396	0.008
H7	0.308	-2.186	0.162
H8	1.037	2.001	0.366
H9	-1.618	1.887	-0.325
H10	0.586	1.494	-1.273
H11	-1.075	1.387	1.300
H12	2.849	0.418	0.249

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7831	2.6331	2.7273	1.8628	3.9597	2.5034	3.6724	2.4474	3.1977	2.4278	4.5336
C2	1.7831		1.3405	2.4102	2.5671	2.3914	1.0829	3.2729	3.4967	2.9852	3.0336	3.1473
C3	2.6331	1.3405		1.5118	2.4319	1.3763	2.1628	2.1814	3.3638	2.1436	2.9055	1.9169
C4	2.7273	2.4102	1.5118		1.5337	2.5142	3.4492	1.0993	2.2083	1.1021	2.1757	2.5389
C5	1.8628	2.5671	2.4319	1.5337		3.7319	3.6184	2.1793	1.0915	2.1902	1.0945	3.9084
O6	3.9597	2.3914	1.3763	2.5142	3.7319		2.7481	2.7746	4.6229	2.9079	4.1033	0.9665
H7	2.5034	1.0829	2.1628	3.4492	3.6184	2.7481		4.2557	4.5325	3.9594	3.9973	3.6397
H8	3.6724	3.2729	2.1814	1.0993	2.1793	2.7746	4.2557		2.7466	1.7740	2.3901	2.4084
H9	2.4474	3.4967	3.3638	2.2083	1.0915	4.6229	4.5325	2.7466		2.4314	1.7854	4.7372
H10	3.1977	2.9852	2.1436	1.1021	2.1902	2.9079	3.9594	1.7740	2.4314		3.0643	2.9307
H11	2.4278	3.0336	2.9055	2.1757	1.0945	4.1033	3.9973	2.3901	1.7854	3.0643		4.1762
H12	4.5336	3.1473	1.9169	2.5389	3.9084	0.9665	3.6397	2.4084	4.7372	2.9307	4.1762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	114.164	S1	C2	H7	119.724
S1	C5	C4	106.422	S1	C5	H9	109.066
S1	C5	H11	107.501	C2	S1	C5	89.486
C2	C3	C4	115.219	C2	C3	O6	123.337
C3	C2	H7	126.037	C3	C4	C5	105.976
C3	C4	H8	112.364	C3	C4	H10	109.184
C3	O6	H12	108.547	C4	C3	C5	37.324
C4	C5	H9	113.461	C4	C5	H11	110.642
C5	C4	H8	110.637	C5	C4	H10	111.341
H8	C4	H10	107.386	H9	C5	H11	109.527

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

using model chemistry: B97D3/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	-0.008
2	C	-0.167
3	C	-0.008
4	C	-0.201
5	C	-0.305
6	O	-0.267
7	H	0.154
8	H	0.109
9	H	0.144
10	H	0.127
11	H	0.150
12	H	0.272

	x	y	z	Total
	1.237	2.740	0.486	3.046
CHELPG
AIM
ESP

	x	y	z
x	12.134	0.984	0.112
y	0.984	10.721	0.002
z	0.112	0.002	6.950

<r²>	191.239
(<r²>)^1/2	13.829

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

using model chemistry: B97D3/TZVP

States and conformations

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