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	hartrees
Energy at 0K	-627.424135
Energy at 298.15K	-627.431841
Nuclear repulsion energy	294.284759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4167	3787	96.27
2	A	3318	3015	11.50
3	A	3262	2964	16.37
4	A	3209	2916	54.10
5	A	3187	2895	14.86
6	A	3140	2853	57.19
7	A	1825	1658	193.88
8	A	1627	1478	0.37
9	A	1604	1457	2.73
10	A	1496	1359	8.93
11	A	1456	1323	21.32
12	A	1413	1284	9.15
13	A	1370	1245	42.44
14	A	1294	1175	10.38
15	A	1254	1140	195.91
16	A	1251	1136	18.55
17	A	1115	1013	8.74
18	A	1080	982	17.93
19	A	979	890	12.82
20	A	932	847	0.75
21	A	854	776	51.19
22	A	756	687	3.16
23	A	742	674	9.71
24	A	679	617	6.50
25	A	591	537	4.28
26	A	512	466	3.71
27	A	393	357	9.77
28	A	351	319	97.69
29	A	276	250	11.98
30	A	164	149	1.81

Atom	x (Å)	y (Å)	z (Å)
S1	0.074	-1.253	-0.105
C2	-0.854	0.237	0.019
C3	-0.144	1.348	0.021
C4	1.336	1.130	-0.155
C5	1.605	-0.330	0.238
O6	-2.178	0.073	0.071
H7	-0.583	2.327	0.070
H8	1.929	1.795	0.462
H9	1.813	-0.409	1.296
H10	1.628	1.307	-1.187
H11	2.420	-0.773	-0.313
H12	-2.618	0.904	0.032

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7601	2.6132	2.6976	1.8204	2.6191	3.6440	3.6132	2.3869	3.1844	2.4041	3.4524
C2	1.7601		1.3183	2.3720	2.5334	1.3346	2.1077	3.2202	3.0266	2.9598	3.4428	1.8859
C3	2.6132	1.3183		1.5065	2.4335	2.4007	1.0741	2.1660	2.9223	2.1451	3.3443	2.5140
C4	2.6976	2.3720	1.5065		1.5361	3.6765	2.2731	1.0836	2.1680	1.0870	2.1959	3.9656
C5	1.8204	2.5334	2.4335	1.5361		3.8078	3.4463	2.1616	1.0805	2.1705	1.0790	4.4047
O6	2.6191	1.3346	2.4007	3.6765	3.8078		2.7607	4.4702	4.2020	4.1938	4.6909	0.9410
H7	3.6440	2.1077	1.0741	2.2731	3.4463	2.7607		2.5977	3.8379	2.7402	4.3331	2.4836
H8	3.6132	3.2202	2.1660	1.0836	2.1616	4.4702	2.5977		2.3593	1.7461	2.7272	4.6538
H9	2.3869	3.0266	2.9223	2.1680	1.0805	4.2020	3.8379	2.3593		3.0234	1.7574	4.7911
H10	3.1844	2.9598	2.1451	1.0870	2.1705	4.1938	2.7402	1.7461	3.0234		2.3910	4.4363
H11	2.4041	3.4428	3.3443	2.1959	1.0790	4.6909	4.3331	2.7272	1.7574	2.3910		5.3215
H12	3.4524	1.8859	2.5140	3.9656	4.4047	0.9410	2.4836	4.6538	4.7911	4.4363	5.3215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	115.428	S1	C2	O6	114.931
S1	C5	C4	106.664	S1	C5	H9	108.004
S1	C5	H11	109.350	C2	S1	C5	90.054
C2	C3	C4	114.051	C2	C3	H7	123.198
C2	O6	H12	110.748	C3	C2	O6	129.627
C3	C4	C5	106.219	C3	C4	H8	112.473
C3	C4	H10	110.563	C4	C3	H7	122.599
C4	C5	H9	110.690	C4	C5	H11	113.055
C5	C4	H8	110.004	C5	C4	H10	110.508
H8	C4	H10	107.114	H9	C5	H11	108.937

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.330
2	C	0.791
3	C	-0.196
4	C	-0.090
5	C	-0.323
6	O	-0.739
7	H	0.113
8	H	0.121
9	H	0.148
10	H	0.135
11	H	0.131
12	H	0.239

	x	y	z	Total
	0.870	2.516	0.126	2.665
CHELPG
AIM
ESP

	x	y	z
x	10.679	0.521	0.041
y	0.521	11.225	0.105
z	0.041	0.105	7.541

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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