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	hartrees
Energy at 0K	-629.117313
Energy at 298.15K	-629.110348
HF Energy	-629.414909
Nuclear repulsion energy	293.316868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3739	3591	23.82
2	A	3243	3115	9.22
3	A	3210	3082	2.83
4	A	3097	2974	10.74
5	A	3063	2941	54.64
6	A	3030	2909	16.70
7	A	1665	1599	9.43
8	A	1493	1434	2.35
9	A	1418	1362	6.38
10	A	1360	1306	3.40
11	A	1336	1283	27.67
12	A	1299	1247	80.89
13	A	1240	1190	30.57
14	A	1199	1152	14.72
15	A	1135	1090	1.86
16	A	1076	1033	74.93
17	A	1014	974	12.60
18	A	947	909	30.91
19	A	919	882	0.27
20	A	883	848	21.11
21	A	821	788	21.27
22	A	760	730	28.28
23	A	681	654	36.68
24	A	643	617	14.59
25	A	549	527	1.30
26	A	425	408	11.37
27	A	378	363	5.26
28	A	367	352	50.19
29	A	292	281	109.15
30	A	126	121	1.39

Atom	x (Å)	y (Å)	z (Å)
S1	-0.422	-1.266	0.211
C2	0.949	-0.004	0.411
C3	0.248	1.361	0.492
C4	-1.071	1.247	-0.232
C5	-1.508	-0.002	-0.408
O6	1.812	0.025	-0.701
H7	1.485	-0.263	1.331
H8	0.914	2.115	0.058
H9	-1.628	2.124	-0.548
H10	-2.441	-0.302	-0.873
H11	0.081	1.635	1.544
H12	2.145	-0.874	-0.853

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8742	2.7259	2.6331	1.7774	2.7372	2.4291	3.6390	3.6770	2.4854	3.2321	2.8068
C2	1.8742		1.5371	2.4611	2.5894	1.4081	1.0967	2.1486	3.4767	3.6363	2.1735	1.9452
C3	2.7259	1.5371		1.5081	2.3978	2.3785	2.2081	1.0959	2.2760	3.4427	1.1000	3.2257
C4	2.6331	2.4611	1.5081		1.3352	3.1663	3.3553	2.1857	1.0857	2.1647	2.1520	3.9023
C5	1.7774	2.5894	2.3978	1.3352		3.3330	3.4717	3.2505	2.1337	1.0842	3.0025	3.7820
O6	2.7372	1.4081	2.3785	3.1663	3.3330		2.0789	2.3981	4.0330	4.2685	3.2605	0.9705
H7	2.4291	1.0967	2.2081	3.3553	3.4717	2.0789		2.7574	4.3499	4.5023	2.3705	2.3618
H8	3.6390	2.1486	1.0959	2.1857	3.2505	2.3981	2.7574		2.6138	4.2380	1.7703	3.3583
H9	3.6770	3.4767	2.2760	1.0857	2.1337	4.0330	4.3499	2.6138		2.5783	2.7452	4.8290
H10	2.4854	3.6363	3.4427	2.1647	1.0842	4.2685	4.5023	4.2380	2.5783		3.9937	4.6214
H11	3.2321	2.1735	1.1000	2.1520	3.0025	3.2605	2.3705	1.7703	2.7452	3.9937		4.0373
H12	2.8068	1.9452	3.2257	3.9023	3.7820	0.9705	2.3618	3.3583	4.8290	4.6214	4.0373

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	106.099	S1	C2	O6	113.925
S1	C2	H7	105.848	S1	C5	C4	115.169
S1	C5	H10	118.524	C2	S1	C5	90.055
C2	C3	C4	107.498	C2	C3	H8	107.935
C2	C3	H11	110.259	C2	O6	H12	109.378
C3	C2	O6	109.537	C3	C2	H7	110.134
C3	C4	C5	114.996	C3	C4	H9	121.705
C4	C3	H8	110.547	C4	C3	H11	113.238
C4	C5	H10	126.306	C5	C4	H9	123.190
O6	C2	H7	111.118	H8	C3	H11	107.260

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

using model chemistry: G3B3

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	0.095
2	C	-0.038
3	C	-0.305
4	C	-0.078
5	C	-0.287
6	O	-0.588
7	H	0.155
8	H	0.177
9	H	0.142
10	H	0.169
11	H	0.160
12	H	0.400

	x	y	z	Total
	0.268	0.442	0.519	0.733
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: G3B3

States and conformations

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