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	hartrees
Energy at 0K	-629.397104
Energy at 298.15K	-629.404278
HF Energy	-629.397104
Nuclear repulsion energy	293.994822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3748	3699	26.42
2	A	3164	3123	8.27
3	A	3135	3094	2.21
4	A	3023	2984	10.91
5	A	2989	2951	44.01
6	A	2956	2917	18.32
7	A	1589	1568	13.89
8	A	1430	1411	4.75
9	A	1357	1340	6.66
10	A	1306	1289	1.51
11	A	1286	1270	15.63
12	A	1253	1236	68.49
13	A	1192	1176	20.74
14	A	1152	1137	12.03
15	A	1097	1083	0.88
16	A	1016	1003	76.11
17	A	982	969	10.62
18	A	915	903	37.00
19	A	886	875	0.40
20	A	846	835	35.33
21	A	802	791	19.45
22	A	746	736	25.45
23	A	654	645	36.04
24	A	629	620	20.62
25	A	533	526	1.84
26	A	417	411	5.25
27	A	369	365	5.59
28	A	352	347	25.42
29	A	245	242	119.52
30	A	128	127	1.48

Atom	x (Å)	y (Å)	z (Å)
S1	-0.408	-1.260	0.215
C2	0.943	0.008	0.414
C3	0.226	1.363	0.491
C4	-1.083	1.233	-0.238
C5	-1.499	-0.026	-0.411
O6	1.816	0.036	-0.700
H7	1.483	-0.246	1.334
H8	0.882	2.130	0.065
H9	-1.652	2.098	-0.562
H10	-2.425	-0.343	-0.877
H11	0.049	1.628	1.544
H12	2.134	-0.861	-0.865

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8634	2.7132	2.6222	1.7621	2.7324	2.4200	3.6306	3.6646	2.4704	3.2120	2.7903
C2	1.8634		1.5354	2.4559	2.5782	1.4160	1.0962	2.1519	3.4723	3.6243	2.1682	1.9514
C3	2.7132	1.5354		1.5046	2.3924	2.3893	2.2083	1.0952	2.2753	3.4373	1.0996	3.2286
C4	2.6222	2.4559	1.5046		1.3374	3.1704	3.3526	2.1815	1.0850	2.1663	2.1480	3.8887
C5	1.7621	2.5782	2.3924	1.3374		3.3288	3.4620	3.2478	2.1355	1.0839	2.9928	3.7550
O6	2.7324	1.4160	2.3893	3.1704	3.3288		2.0806	2.4173	4.0374	4.2622	3.2698	0.9657
H7	2.4200	1.0962	2.2083	3.3526	3.4620	2.0806		2.7595	4.3488	4.4911	2.3684	2.3746
H8	3.6306	2.1519	1.0952	2.1815	3.2478	2.4173	2.7595		2.6106	4.2359	1.7695	3.3731
H9	3.6646	3.4723	2.2753	1.0850	2.1355	4.0374	4.3488	2.6106		2.5801	2.7472	4.8144
H10	2.4704	3.6243	3.4373	2.1663	1.0839	4.2622	4.4911	4.2359	2.5801		3.9835	4.5881
H11	3.2120	2.1682	1.0996	2.1480	2.9928	3.2698	2.3684	1.7695	2.7472	3.9835		4.0424
H12	2.7903	1.9514	3.2286	3.8887	3.7550	0.9657	2.3746	3.3731	4.8144	4.5881	4.0424

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.566	S1	C2	O6	112.084
S1	C2	H7	106.869	S1	C5	C4	114.694
S1	C5	H10	118.631	C2	S1	C5	90.715
C2	C3	C4	107.649	C2	C3	H8	108.654
C2	C3	H11	109.727	C2	O6	H12	108.790
C3	C2	O6	108.152	C3	C2	H7	113.028
C3	C4	C5	114.526	C3	C4	H9	122.222
C4	C3	H8	113.338	C4	C3	H11	109.894
C4	C5	H10	126.675	C5	C4	H9	123.199
O6	C2	H7	111.067	H8	C3	H11	107.545

All results from a given calculation for C₄H₆OS (2,3-dihydrothiophene-2-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	-0.426
2	C	0.284
3	C	0.072
4	C	-0.144
5	C	-0.064
6	O	-0.514
7	H	0.105
8	H	0.119
9	H	0.115
10	H	0.113
11	H	0.130
12	H	0.210

	x	y	z	Total
	0.178	0.397	0.581	0.726
CHELPG
AIM
ESP

	x	y	z
x	11.481	-0.010	0.438
y	-0.010	12.628	-0.014
z	0.438	-0.014	9.025

<r²>	170.598
(<r²>)^1/2	13.061

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

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

States and conformations

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