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	hartrees
Energy at 0K	-626.186007
Energy at 298.15K	-626.193221
Nuclear repulsion energy	285.865165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3487	3364	10.43
2	A	3210	3098	8.29
3	A	3187	3076	7.31
4	A	3119	3009	22.03
5	A	3084	2976	12.03
6	A	3028	2922	36.91
7	A	1696	1636	108.24
8	A	1545	1491	0.61
9	A	1523	1470	4.89
10	A	1398	1349	20.71
11	A	1361	1313	18.98
12	A	1319	1273	5.05
13	A	1289	1244	3.45
14	A	1217	1174	1.86
15	A	1183	1141	3.41
16	A	1101	1062	193.09
17	A	1035	999	28.43
18	A	998	963	31.25
19	A	908	877	18.03
20	A	864	834	3.69
21	A	776	748	63.75
22	A	669	645	3.46
23	A	631	609	13.22
24	A	600	579	15.22
25	A	531	512	0.33
26	A	454	438	1.72
27	A	347	335	130.15
28	A	337	325	11.01
29	A	256	247	8.18
30	A	142	137	2.08

Atom	x (Å)	y (Å)	z (Å)
S1	0.071	-1.315	-0.115
C2	-0.877	0.271	0.017
C3	-0.128	1.376	0.010
C4	1.362	1.150	-0.173
C5	1.659	-0.305	0.272
O6	-2.238	0.092	0.087
H7	-0.540	2.376	0.070
H8	1.958	1.847	0.428
H9	1.813	-0.367	1.350
H10	1.644	1.283	-1.228
H11	2.487	-0.763	-0.267
H12	-2.699	0.971	0.025

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8529	2.7008	2.7832	1.9215	2.7112	3.7454	3.7212	2.4652	3.2348	2.4828	3.5945
C2	1.8529		1.3349	2.4134	2.6137	1.3736	2.1320	3.2692	3.0694	2.9887	3.5312	1.9513
C3	2.7008	1.3349		1.5177	2.4668	2.4709	1.0834	2.1783	2.9322	2.1629	3.3890	2.6028
C4	2.7832	2.4134	1.5177		1.5503	3.7610	2.2756	1.0958	2.1965	1.0994	2.2211	4.0697
C5	1.9215	2.6137	2.4668	1.5503		3.9213	3.4730	2.1774	1.0903	2.1845	1.0889	4.5478
O6	2.7112	1.3736	2.4709	3.7610	3.9213		2.8456	4.5600	4.2674	4.2679	4.8143	0.9950
H7	3.7454	2.1320	1.0834	2.2756	3.4730	2.8456		2.5780	3.8335	2.7650	4.3732	2.5758
H8	3.7212	3.2692	2.1783	1.0958	2.1774	4.5600	2.5780		2.4022	1.7762	2.7514	4.7551
H9	2.4652	3.0694	2.9322	2.1965	1.0903	4.2674	3.8335	2.4022		3.0652	1.7959	4.8889
H10	3.2348	2.9887	2.1629	1.0994	2.1845	4.2679	2.7650	1.7762	3.0652		2.4125	4.5307
H11	2.4828	3.5312	3.3890	2.2211	1.0889	4.8143	4.3732	2.7514	1.7959	2.4125		5.4759
H12	3.5945	1.9513	2.6028	4.0697	4.5478	0.9950	2.5758	4.7551	4.8889	4.5307	5.4759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	114.847	S1	C2	O6	113.509
S1	C5	C4	106.088	S1	C5	H9	106.593
S1	C5	H11	107.907	C2	S1	C5	87.634
C2	C3	C4	115.413	C2	C3	H7	123.340
C2	O6	H12	109.908	C3	C2	O6	131.637
C3	C4	C5	107.029	C3	C4	H8	111.899
C3	C4	H10	110.449	C4	C3	H7	121.153
C4	C5	H9	111.380	C4	C5	H11	113.456
C5	C4	H8	109.546	C5	C4	H10	109.891
H8	C4	H10	108.023	H9	C5	H11	110.996

All results from a given calculation for C₄H₆OS (4,5-dihydrothiophene-2-ol)

using model chemistry: B3LYP/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	0.346
2	C	-0.017
3	C	-0.195
4	C	-0.413
5	C	-0.605
6	O	-0.556
7	H	0.181
8	H	0.209
9	H	0.241
10	H	0.214
11	H	0.232
12	H	0.363

	x	y	z	Total
	0.661	2.960	0.143	3.037
CHELPG
AIM
ESP

	x	y	z
x	9.931	0.342	0.050
y	0.342	9.596	0.204
z	0.050	0.204	4.617

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6OS (4,5-dihydrothiophene-2-ol)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₄H₆OS (4,5-dihydrothiophene-2-ol)