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	hartrees
Energy at 0K	-624.075347
Energy at 298.15K	-624.082958
Nuclear repulsion energy	291.805008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3884	3517	36.10
2	A	3445	3120	5.31
3	A	3381	3062	2.06
4	A	3294	2983	33.95
5	A	3287	2977	7.37
6	A	3218	2914	14.08
7	A	1816	1645	4.35
8	A	1620	1467	5.07
9	A	1515	1372	4.88
10	A	1468	1330	13.60
11	A	1453	1316	10.54
12	A	1402	1270	117.11
13	A	1360	1231	0.87
14	A	1301	1179	23.18
15	A	1247	1129	1.59
16	A	1155	1046	42.69
17	A	1118	1012	21.92
18	A	1070	969	34.58
19	A	992	898	52.55
20	A	929	842	24.84
21	A	885	802	18.80
22	A	800	724	56.43
23	A	774	701	37.20
24	A	655	593	13.20
25	A	569	516	7.93
26	A	451	408	8.20
27	A	398	361	5.48
28	A	360	326	37.22
29	A	295	268	173.03
30	A	122	111	2.16

Atom	x (Å)	y (Å)	z (Å)
S1	-0.483	-1.275	0.217
C2	0.965	-0.046	0.432
C3	0.319	1.340	0.533
C4	-0.993	1.295	-0.227
C5	-1.507	0.106	-0.433
O6	1.784	-0.031	-0.729
H7	1.501	-0.338	1.320
H8	1.013	2.053	0.109
H9	-1.470	2.201	-0.543
H10	-2.428	-0.120	-0.921
H11	0.132	1.594	1.571
H12	2.014	-0.925	-1.012

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.9106	2.7529	2.6576	1.8383	2.7533	2.4552	3.6497	3.6923	2.5327	3.2306	2.8045
C2	1.9106		1.5325	2.4632	2.6230	1.4210	1.0773	2.1239	3.4534	3.6534	2.1629	1.9895
C3	2.7529	1.5325		1.5167	2.4055	2.3699	2.1982	1.0812	2.2573	3.4334	1.0849	3.2231
C4	2.6576	2.4632	1.5167		1.3113	3.1180	3.3587	2.1708	1.0710	2.1312	2.1419	3.8192
C5	1.8383	2.6230	2.4055	1.3113		3.3071	3.5094	3.2299	2.0980	1.0668	2.9852	3.7141
O6	2.7533	1.4210	2.3699	3.1180	3.3071		2.0908	2.3741	3.9497	4.2175	3.2641	0.9658
H7	2.4552	1.0773	2.1982	3.3587	3.5094	2.0908		2.7233	4.3288	4.5283	2.3805	2.4586
H8	3.6497	2.1239	1.0812	2.1708	3.2299	2.3741	2.7233		2.5711	4.1979	1.7670	3.3353
H9	3.6923	3.4534	2.2573	1.0710	2.0980	3.9497	4.3288	2.5711		2.5393	2.7203	4.7038
H10	2.5327	3.6534	3.4334	2.1312	1.0668	4.2175	4.5283	4.1979	2.5393		3.9620	4.5152
H11	3.2306	2.1629	1.0849	2.1419	2.9852	3.2641	2.3805	1.7670	2.7203	3.9620		4.0686
H12	2.8045	1.9895	3.2231	3.8192	3.7141	0.9658	2.4586	3.3353	4.7038	4.5152	4.0686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.645	S1	C2	O6	110.608
S1	C2	H7	107.194	S1	C5	C4	114.045
S1	C5	H10	118.933	C2	S1	C5	88.781
C2	C3	C4	107.762	C2	C3	H8	107.443
C2	C3	H11	110.282	C2	O6	H12	111.500
C3	C2	O6	106.658	C3	C2	H7	113.618
C3	C4	C5	116.369	C3	C4	H9	120.480
C4	C3	H8	112.270	C4	C3	H11	109.717
C4	C5	H10	127.022	C5	C4	H9	123.126
O6	C2	H7	112.903	H8	C3	H11	109.328

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

using model chemistry: HF/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	0.306
2	C	-0.138
3	C	-0.458
4	C	-0.167
5	C	-0.545
6	O	-0.668
7	H	0.246
8	H	0.271
9	H	0.249
10	H	0.268
11	H	0.239
12	H	0.396

	x	y	z	Total
	0.099	0.814	0.568	0.997
CHELPG
AIM
ESP

	x	y	z
x	8.065	0.512	0.945
y	0.512	9.564	0.034
z	0.945	0.034	5.324

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/3-21G

States and conformations

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