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	hartrees
Energy at 0K	-629.400818
Energy at 298.15K	-629.407999
HF Energy	-629.400818
Nuclear repulsion energy	291.035253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3720	3668	38.60
2	A	3131	3088	13.11
3	A	3077	3034	16.13
4	A	3013	2971	54.65
5	A	2997	2955	11.60
6	A	2926	2885	67.22
7	A	1632	1609	142.11
8	A	1465	1444	0.54
9	A	1446	1426	2.75
10	A	1354	1335	12.60
11	A	1304	1285	19.79
12	A	1263	1245	4.40
13	A	1234	1217	16.70
14	A	1160	1143	2.56
15	A	1128	1112	1.60
16	A	1103	1087	193.36
17	A	1015	1001	17.91
18	A	977	963	17.95
19	A	903	890	13.38
20	A	848	836	1.70
21	A	687	678	36.87
22	A	667	657	7.49
23	A	661	652	12.67
24	A	610	602	8.11
25	A	514	507	5.85
26	A	461	454	2.46
27	A	355	350	7.80
28	A	332	327	78.48
29	A	244	241	8.86
30	A	154	152	1.90

Atom	x (Å)	y (Å)	z (Å)
S1	0.061	-1.271	-0.109
C2	-0.856	0.246	0.023
C3	-0.117	1.368	0.029
C4	1.356	1.124	-0.169
C5	1.612	-0.334	0.253
O6	-2.206	0.090	0.075
H7	-0.548	2.363	0.080
H8	1.982	1.799	0.427
H9	1.793	-0.405	1.330
H10	1.640	1.271	-1.223
H11	2.438	-0.804	-0.284
H12	-2.610	0.966	0.001

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7780	2.6493	2.7239	1.8481	2.6507	3.6902	3.6609	2.4130	3.1927	2.4286	3.4861
C2	1.7780		1.3433	2.3874	2.5456	1.3601	2.1397	3.2594	3.0245	2.9713	3.4703	1.8966
C3	2.6493	1.3433		1.5063	2.4371	2.4493	1.0856	2.1791	2.9129	2.1595	3.3678	2.5258
C4	2.7239	2.3874	1.5063		1.5400	3.7170	2.2858	1.0961	2.1851	1.1015	2.2136	3.9733
C5	1.8481	2.5456	2.4371	1.5400		3.8456	3.4606	2.1719	1.0936	2.1811	1.0911	4.4254
O6	2.6507	1.3601	2.4493	3.7170	3.8456		2.8130	4.5364	4.2205	4.2267	4.7424	0.9674
H7	3.6902	2.1397	1.0856	2.2858	3.4606	2.8130		2.6157	3.8351	2.7713	4.3680	2.4920
H8	3.6609	3.2594	2.1791	1.0961	2.1719	4.5364	2.6157		2.3886	1.7662	2.7359	4.6865
H9	2.4130	3.0245	2.9129	2.1851	1.0936	4.2205	3.8351	2.3886		3.0573	1.7825	4.7997
H10	3.1927	2.9713	2.1595	1.1015	2.1811	4.2267	2.7713	1.7662	3.0573		2.4128	4.4331
H11	2.4286	3.4703	3.3678	2.2136	1.0911	4.7424	4.3680	2.7359	1.7825	2.4128		5.3568
H12	3.4861	1.8966	2.5258	3.9733	4.4254	0.9674	2.4920	4.6865	4.7997	4.4331	5.3568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	115.295	S1	C2	O6	114.715
S1	C5	C4	106.599	S1	C5	H9	107.554
S1	C5	H11	109.127	C2	S1	C5	89.434
C2	C3	C4	113.560	C2	C3	H7	123.174
C2	O6	H12	107.949	C3	C2	O6	129.976
C3	C4	C5	106.263	C3	C4	H8	112.865
C3	C4	H10	110.857	C4	C3	H7	122.996
C4	C5	H9	110.630	C4	C5	H11	113.488
C5	C4	H8	109.843	C5	C4	H10	110.045
H8	C4	H10	106.987	H9	C5	H11	109.240

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

using model chemistry: B97D3/cc-pVTZ

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	-0.048
2	C	0.133
3	C	-0.243
4	C	-0.106
5	C	-0.135
6	O	-0.243
7	H	0.093
8	H	0.076
9	H	0.097
10	H	0.074
11	H	0.090
12	H	0.213

	x	y	z	Total
	0.596	2.199	0.080	2.280
CHELPG
AIM
ESP

	x	y	z
x	11.559	0.329	0.033
y	0.329	11.604	0.145
z	0.033	0.145	6.806

<r²>	181.206
(<r²>)^1/2	13.461

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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