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	hartrees
Energy at 0K	-627.434107
Energy at 298.15K	-627.441818
HF Energy	-627.434107
Nuclear repulsion energy	297.128476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4169	3779	72.90
2	A	3374	3058	8.46
3	A	3337	3024	3.08
4	A	3230	2927	16.39
5	A	3219	2918	47.01
6	A	3165	2869	24.57
7	A	1794	1626	7.73
8	A	1593	1444	2.76
9	A	1515	1373	6.24
10	A	1476	1338	5.01
11	A	1449	1314	27.94
12	A	1408	1276	80.55
13	A	1339	1213	49.59
14	A	1293	1172	16.09
15	A	1216	1103	2.21
16	A	1178	1068	60.45
17	A	1091	989	30.68
18	A	1059	960	1.24
19	A	1012	917	32.50
20	A	945	857	16.94
21	A	887	804	15.77
22	A	826	749	26.57
23	A	761	690	46.76
24	A	707	641	6.37
25	A	615	557	1.25
26	A	462	419	5.83
27	A	411	372	4.36
28	A	388	351	13.37
29	A	265	240	137.91
30	A	139	126	1.44

Atom	x (Å)	y (Å)	z (Å)
S1	-0.343	-1.257	0.220
C2	0.939	0.039	0.405
C3	0.171	1.354	0.501
C4	-1.127	1.170	-0.238
C5	-1.489	-0.077	-0.412
O6	1.777	0.100	-0.706
H7	1.513	-0.183	1.293
H8	0.785	2.146	0.092
H9	-1.721	1.999	-0.563
H10	-2.388	-0.415	-0.883
H11	-0.031	1.595	1.540
H12	2.141	-0.747	-0.887

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8319	2.6758	2.5912	1.7626	2.6820	2.3966	3.5868	3.6220	2.4720	3.1575	2.7665
C2	1.8319		1.5264	2.4415	2.5646	1.3930	1.0797	2.1356	3.4439	3.5966	2.1565	1.9315
C3	2.6758	1.5264		1.5045	2.3739	2.3686	2.1890	1.0818	2.2645	3.4047	1.0858	3.1971
C4	2.5912	2.4415	1.5045		1.3097	3.1300	3.3378	2.1714	1.0712	2.1255	2.1315	3.8434
C5	1.7626	2.5646	2.3739	1.3097		3.2841	3.4535	3.2192	2.0947	1.0698	2.9546	3.7215
O6	2.6820	1.3930	2.3686	3.1300	3.2841		2.0358	2.4100	3.9837	4.2006	3.2481	0.9392
H7	2.3966	1.0797	2.1890	3.3378	3.4535	2.0358		2.7195	4.3205	4.4724	2.3677	2.3372
H8	3.5868	2.1356	1.0818	2.1714	3.2192	2.4100	2.7195		2.5944	4.1921	1.7509	3.3416
H9	3.6220	3.4439	2.2645	1.0712	2.0947	3.9837	4.3205	2.5944		2.5251	2.7283	4.7503
H10	2.4720	3.5966	3.4047	2.1255	1.0698	4.2006	4.4724	4.1921	2.5251		3.9325	4.5409
H11	3.1575	2.1565	1.0858	2.1315	2.9546	3.2481	2.3677	1.7509	2.7283	3.9325		4.0114
H12	2.7665	1.9315	3.1971	3.8434	3.7215	0.9392	2.3372	3.3416	4.7503	4.5409	4.0114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.282	S1	C2	O6	111.813
S1	C2	H7	107.992	S1	C5	C4	114.190
S1	C5	H10	119.536	C2	S1	C5	91.012
C2	C3	C4	107.324	C2	C3	H8	108.738
C2	C3	H11	110.148	C2	O6	H12	110.302
C3	C2	O6	108.365	C3	C2	H7	113.151
C3	C4	C5	114.856	C3	C4	H9	122.189
C4	C3	H8	113.177	C4	C3	H11	109.687
C4	C5	H10	126.273	C5	C4	H9	122.919
O6	C2	H7	110.191	H8	C3	H11	107.760

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

using model chemistry: HF/Def2TZVPP

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	-0.069
2	C	0.203
3	C	-0.002
4	C	-0.212
5	C	-0.067
6	O	-0.407
7	H	0.059
8	H	0.072
9	H	0.077
10	H	0.089
11	H	0.054
12	H	0.203

	x	y	z	Total
	-0.090	0.509	0.483	0.708
CHELPG
AIM
ESP

	x	y	z
x	9.530	0.157	0.565
y	0.157	11.029	0.056
z	0.565	0.056	7.381

<r²>	167.557
(<r²>)^1/2	12.944

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

using model chemistry: HF/Def2TZVPP

States and conformations

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