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	hartrees
Energy at 0K	-629.433393
Energy at 298.15K	-629.440818
HF Energy	-629.433393
Nuclear repulsion energy	292.412615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3886	3711	58.11
2	A	3219	3075	9.01
3	A	3166	3024	10.98
4	A	3108	2968	38.19
5	A	3093	2954	8.70
6	A	3034	2898	48.16
7	A	1715	1638	167.57
8	A	1514	1446	0.64
9	A	1493	1426	4.53
10	A	1400	1337	10.57
11	A	1351	1290	16.84
12	A	1313	1254	12.40
13	A	1284	1226	29.10
14	A	1209	1154	6.71
15	A	1169	1117	0.19
16	A	1162	1110	210.87
17	A	1054	1007	15.81
18	A	1017	971	13.84
19	A	941	899	13.69
20	A	883	844	1.80
21	A	750	716	48.69
22	A	711	679	4.27
23	A	699	667	13.71
24	A	638	609	6.47
25	A	535	511	6.57
26	A	480	458	3.03
27	A	373	356	9.00
28	A	338	323	96.04
29	A	263	251	11.81
30	A	169	162	2.35

Atom	x (Å)	y (Å)	z (Å)
S1	0.078	-1.266	-0.110
C2	-0.855	0.239	0.020
C3	-0.137	1.359	0.031
C4	1.337	1.128	-0.173
C5	1.607	-0.318	0.256
O6	-2.195	0.073	0.075
H7	-0.577	2.345	0.088
H8	1.955	1.812	0.414
H9	1.782	-0.372	1.331
H10	1.606	1.268	-1.226
H11	2.447	-0.772	-0.267
H12	-2.613	0.936	0.007

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7750	2.6368	2.7053	1.8358	2.6445	3.6753	3.6420	2.4035	3.1626	2.4249	3.4790
C2	1.7750		1.3308	2.3733	2.5358	1.3512	2.1261	3.2441	3.0080	2.9447	3.4652	1.8913
C3	2.6368	1.3308		1.5049	2.4300	2.4273	1.0821	2.1737	2.8930	2.1507	3.3619	2.5126
C4	2.7053	2.3733	1.5049		1.5330	3.6942	2.2829	1.0919	2.1706	1.0966	2.2029	3.9586
C5	1.8358	2.5358	2.4300	1.5330		3.8269	3.4490	2.1637	1.0901	2.1714	1.0883	4.4101
O6	2.6445	1.3512	2.4273	3.6942	3.8269		2.7894	4.5119	4.1946	4.1918	4.7307	0.9611
H7	3.6753	2.1261	1.0821	2.2829	3.4490	2.7894		2.6078	3.8075	2.7669	4.3576	2.4777
H8	3.6420	3.2441	2.1737	1.0919	2.1637	4.5119	2.6078		2.3751	1.7622	2.7165	4.6687
H9	2.4035	3.0080	2.8930	2.1706	1.0901	4.1946	3.8075	2.3751		3.0433	1.7761	4.7731
H10	3.1626	2.9447	2.1507	1.0966	2.1714	4.1918	2.7669	1.7622	3.0433		2.4060	4.4087
H11	2.4249	3.4652	3.3619	2.2029	1.0883	4.7307	4.3576	2.7165	1.7761	2.4060		5.3477
H12	3.4790	1.8913	2.5126	3.9586	4.4101	0.9611	2.4777	4.6687	4.7731	4.4087	5.3477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	115.464	S1	C2	O6	114.870
S1	C5	C4	106.499	S1	C5	H9	107.727
S1	C5	H11	109.378	C2	S1	C5	89.208
C2	C3	C4	113.496	C2	C3	H7	123.229
C2	O6	H12	108.582	C3	C2	O6	129.659
C3	C4	C5	106.236	C3	C4	H8	112.696
C3	C4	H10	110.547	C4	C3	H7	123.049
C4	C5	H9	110.548	C4	C5	H11	113.270
C5	C4	H8	109.892	C5	C4	H10	110.227
H8	C4	H10	107.267	H9	C5	H11	109.241

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

using model chemistry: wB97X-D/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	0.010
2	C	0.023
3	C	-0.240
4	C	-0.206
5	C	-0.332
6	O	-0.278
7	H	0.152
8	H	0.130
9	H	0.164
10	H	0.130
11	H	0.158
12	H	0.288

	x	y	z	Total
	0.794	2.499	0.076	2.623
CHELPG
AIM
ESP

	x	y	z
x	10.786	0.473	0.086
y	0.473	10.974	0.148
z	0.086	0.148	6.766

<r²>	179.752
(<r²>)^1/2	13.407

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

using model chemistry: wB97X-D/TZVP

States and conformations

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