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	hartrees
Energy at 0K	-629.442736
Energy at 298.15K	-629.450035
Nuclear repulsion energy	293.221005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3814	3677	37.18
2	A	3239	3123	5.96
3	A	3206	3091	1.97
4	A	3092	2982	8.26
5	A	3069	2959	37.82
6	A	3025	2917	18.58
7	A	1647	1588	13.72
8	A	1466	1414	5.08
9	A	1385	1335	4.02
10	A	1346	1298	3.21
11	A	1320	1273	16.64
12	A	1278	1232	75.21
13	A	1224	1180	34.59
14	A	1179	1137	16.73
15	A	1126	1086	1.29
16	A	1056	1018	78.82
17	A	1006	970	13.15
18	A	938	904	38.62
19	A	916	884	0.39
20	A	873	842	30.69
21	A	817	787	20.79
22	A	759	732	28.18
23	A	678	653	49.54
24	A	642	619	14.76
25	A	552	532	1.43
26	A	422	407	6.60
27	A	378	365	6.06
28	A	360	347	31.70
29	A	269	259	139.06
30	A	130	126	1.33

Atom	x (Å)	y (Å)	z (Å)
S1	-0.406	-1.268	0.212
C2	0.944	0.006	0.414
C3	0.230	1.366	0.487
C4	-1.090	1.235	-0.232
C5	-1.511	-0.021	-0.409
O6	1.821	0.041	-0.696
H7	1.485	-0.242	1.333
H8	0.886	2.123	0.043
H9	-1.660	2.103	-0.548
H10	-2.439	-0.334	-0.872
H11	0.064	1.646	1.537
H12	2.150	-0.851	-0.875

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8676	2.7241	2.6329	1.7777	2.7378	2.4265	3.6333	3.6761	2.4860	3.2353	2.8085
C2	1.8676		1.5372	2.4621	2.5890	1.4147	1.0953	2.1498	3.4785	3.6353	2.1730	1.9623
C3	2.7241	1.5372		1.5085	2.3999	2.3841	2.2082	1.0955	2.2775	3.4446	1.0993	3.2332
C4	2.6329	2.4621	1.5085		1.3374	3.1802	3.3556	2.1836	1.0853	2.1671	2.1508	3.9064
C5	1.7777	2.5890	2.3999	1.3374		3.3446	3.4726	3.2481	2.1340	1.0837	3.0073	3.7822
O6	2.7378	1.4147	2.3841	3.1802	3.3446		2.0756	2.3991	4.0484	4.2804	3.2628	0.9671
H7	2.4265	1.0953	2.2082	3.3556	3.4726	2.0756		2.7596	4.3506	4.5024	2.3714	2.3852
H8	3.6333	2.1498	1.0955	2.1836	3.2481	2.3991	2.7596		2.6142	4.2353	1.7707	3.3593
H9	3.6761	3.4785	2.2775	1.0853	2.1340	4.0484	4.3506	2.6142		2.5792	2.7437	4.8316
H10	2.4860	3.6353	3.4446	2.1671	1.0837	4.2804	4.5024	4.2353	2.5792		3.9984	4.6181
H11	3.2353	2.1730	1.0993	2.1508	3.0073	3.2628	2.3714	1.7707	2.7437	3.9984		4.0497
H12	2.8085	1.9623	3.2332	3.9064	3.7822	0.9671	2.3852	3.3593	4.8316	4.6181	4.0497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.868	S1	C2	O6	112.320
S1	C2	H7	107.061	S1	C5	C4	114.655
S1	C5	H10	118.621	C2	S1	C5	90.474
C2	C3	C4	107.873	C2	C3	H8	108.317
C2	C3	H11	109.898	C2	O6	H12	109.516
C3	C2	O6	107.661	C3	C2	H7	112.957
C3	C4	C5	114.845	C3	C4	H9	121.974
C4	C3	H8	113.026	C4	C3	H11	110.135
C4	C5	H10	126.720	C5	C4	H9	123.155
O6	C2	H7	110.935	H8	C3	H11	107.561

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

using model chemistry: B3LYP/6-31+G**

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	-0.011
2	C	-0.106
3	C	-0.340
4	C	-0.013
5	C	-0.205
6	O	-0.466
7	H	0.158
8	H	0.176
9	H	0.137
10	H	0.160
11	H	0.163
12	H	0.347

	x	y	z	Total
	0.078	0.374	0.673	0.774
CHELPG
AIM
ESP

	x	y	z
x	10.538	0.143	0.437
y	0.143	11.921	0.042
z	0.437	0.042	8.283

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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