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	hartrees
Energy at 0K	-626.155014
Energy at 298.15K	-626.162480
HF Energy	-626.155014
Nuclear repulsion energy	293.974254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3579	3390	10.05
2	A	3248	3076	2.78
3	A	3209	3039	0.58
4	A	3187	3019	1.23
5	A	3117	2952	32.28
6	A	3093	2930	5.13
7	A	1676	1588	5.09
8	A	1513	1433	7.19
9	A	1414	1339	11.24
10	A	1367	1295	5.86
11	A	1354	1283	12.65
12	A	1317	1248	78.99
13	A	1270	1203	1.81
14	A	1224	1159	22.54
15	A	1166	1104	0.48
16	A	1064	1008	53.20
17	A	1018	964	17.68
18	A	984	932	1.12
19	A	941	892	32.15
20	A	890	843	25.29
21	A	837	793	20.63
22	A	770	729	29.45
23	A	705	668	59.43
24	A	655	621	8.27
25	A	574	544	1.25
26	A	429	407	26.79
27	A	390	369	64.02
28	A	367	347	60.93
29	A	326	309	47.72
30	A	125	119	1.84

Atom	x (Å)	y (Å)	z (Å)
S1	-0.462	-1.247	0.223
C2	0.933	-0.058	0.439
C3	0.300	1.345	0.534
C4	-1.002	1.283	-0.243
C5	-1.476	0.053	-0.433
O6	1.774	-0.016	-0.734
H7	1.482	-0.337	1.343
H8	1.019	2.049	0.106
H9	-1.510	2.179	-0.572
H10	-2.400	-0.206	-0.931
H11	0.103	1.609	1.581
H12	1.978	-0.945	-1.015

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8461	2.7198	2.6287	1.7744	2.7260	2.4206	3.6153	3.6706	2.4840	3.2120	2.7534
C2	1.8461		1.5420	2.4511	2.5647	1.4436	1.0935	2.1344	3.4637	3.6063	2.1840	1.9986
C3	2.7198	1.5420		1.5180	2.4003	2.3733	2.2091	1.0932	2.2797	3.4409	1.0969	3.2345
C4	2.6287	2.4511	1.5180		1.3320	3.1036	3.3629	2.1892	1.0817	2.1544	2.1571	3.8002
C5	1.7744	2.5647	2.4003	1.3320		3.2644	3.4718	3.2404	2.1317	1.0804	2.9947	3.6424
O6	2.7260	1.4436	2.3733	3.1036	3.2644		2.1218	2.3536	3.9533	4.1822	3.2847	0.9919
H7	2.4206	1.0935	2.2091	3.3629	3.4718	2.1218		2.7271	4.3533	4.5000	2.3968	2.4854
H8	3.6153	2.1344	1.0932	2.1892	3.2404	2.3536	2.7271		2.6214	4.2242	1.7908	3.3378
H9	3.6706	3.4637	2.2797	1.0817	2.1317	3.9533	4.3533	2.6214		2.5708	2.7498	4.7038
H10	2.4840	3.6063	3.4409	2.1544	1.0804	4.1822	4.5000	4.2242	2.5708		3.9824	4.4406
H11	3.2120	2.1840	1.0969	2.1571	2.9947	3.2847	2.3968	1.7908	2.7498	3.9824		4.0961
H12	2.7534	1.9986	3.2345	3.8002	3.6424	0.9919	2.4854	3.3378	4.7038	4.4406	4.0961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	106.441	S1	C2	O6	111.327
S1	C2	H7	108.114	S1	C5	C4	114.866
S1	C5	H10	118.930	C2	S1	C5	90.184
C2	C3	C4	106.454	C2	C3	H8	106.949
C2	C3	H11	110.576	C2	O6	H12	108.877
C3	C2	O6	105.244	C3	C2	H7	112.791
C3	C4	C5	114.591	C3	C4	H9	121.639
C4	C3	H8	112.940	C4	C3	H11	110.123
C4	C5	H10	126.202	C5	C4	H9	123.723
O6	C2	H7	112.772	H8	C3	H11	109.709

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

using model chemistry: M06-2X/3-21G*

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	0.209
2	C	-0.144
3	C	-0.437
4	C	-0.178
5	C	-0.399
6	O	-0.571
7	H	0.223
8	H	0.253
9	H	0.220
10	H	0.237
11	H	0.226
12	H	0.362

	x	y	z	Total
	-0.045	0.219	0.511	0.557
CHELPG
AIM
ESP

	x	y	z
x	8.094	0.254	0.783
y	0.254	9.661	0.056
z	0.783	0.056	5.749

<r²>	169.113
(<r²>)^1/2	13.004

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

using model chemistry: M06-2X/3-21G*

States and conformations

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