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	hartrees
Energy at 0K	-629.552305
Energy at 298.15K	-629.559608
HF Energy	-629.552305
Nuclear repulsion energy	292.019984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3806	3664	55.23
2	A	3181	3062	9.35
3	A	3122	3006	11.68
4	A	3064	2949	43.94
5	A	3047	2933	10.04
6	A	2984	2872	54.68
7	A	1673	1610	151.38
8	A	1500	1444	0.33
9	A	1480	1425	3.31
10	A	1378	1327	11.19
11	A	1335	1285	19.06
12	A	1295	1246	6.38
13	A	1262	1215	20.95
14	A	1189	1144	2.80
15	A	1154	1111	1.32
16	A	1135	1092	206.73
17	A	1037	998	14.54
18	A	999	962	17.49
19	A	921	886	13.53
20	A	865	832	1.41
21	A	736	709	41.88
22	A	689	664	2.76
23	A	680	654	12.77
24	A	627	604	6.72
25	A	533	513	5.71
26	A	473	455	2.95
27	A	362	348	8.57
28	A	337	325	86.73
29	A	253	244	9.13
30	A	158	152	1.55

Atom	x (Å)	y (Å)	z (Å)
S1	0.071	-1.263	-0.105
C2	-0.856	0.240	0.023
C3	-0.129	1.361	0.036
C4	1.346	1.127	-0.168
C5	1.613	-0.328	0.245
O6	-2.203	0.078	0.069
H7	-0.566	2.348	0.093
H8	1.968	1.803	0.421
H9	1.803	-0.394	1.316
H10	1.620	1.277	-1.220
H11	2.441	-0.786	-0.292
H12	-2.628	0.941	-0.002

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7709	2.6350	2.7092	1.8367	2.6458	3.6725	3.6436	2.4026	3.1768	2.4245	3.4861
C2	1.7709		1.3355	2.3811	2.5434	1.3572	2.1289	3.2522	3.0238	2.9582	3.4676	1.9055
C3	2.6350	1.3355		1.5071	2.4354	2.4382	1.0816	2.1779	2.9068	2.1552	3.3650	2.5339
C4	2.7092	2.3811	1.5071		1.5363	3.7076	2.2837	1.0921	2.1738	1.0970	2.2083	3.9811
C5	1.8367	2.5434	2.4354	1.5363		3.8415	3.4550	2.1678	1.0896	2.1728	1.0879	4.4337
O6	2.6458	1.3572	2.4382	3.7076	3.8415		2.7984	4.5272	4.2219	4.2085	4.7374	0.9644
H7	3.6725	2.1289	1.0816	2.2837	3.4550	2.7984		2.6134	3.8249	2.7662	4.3610	2.4977
H8	3.6436	3.2522	2.1779	1.0921	2.1678	4.5272	2.6134		2.3778	1.7584	2.7272	4.6953
H9	2.4026	3.0238	2.9068	2.1738	1.0896	4.2219	3.8249	2.3778		3.0420	1.7737	4.8116
H10	3.1768	2.9582	2.1552	1.0970	2.1728	4.2085	2.7662	1.7584	3.0420		2.4064	4.4318
H11	2.4245	3.4676	3.3650	2.2083	1.0879	4.7374	4.3610	2.7272	1.7737	2.4064		5.3630
H12	3.4861	1.9055	2.5339	3.9811	4.4337	0.9644	2.4977	4.6953	4.8116	4.4318	5.3630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	115.331	S1	C2	O6	114.876
S1	C5	C4	106.537	S1	C5	H9	107.622
S1	C5	H11	109.303	C2	S1	C5	89.641
C2	C3	C4	113.654	C2	C3	H7	123.130
C2	O6	H12	109.154	C3	C2	O6	129.780
C3	C4	C5	106.306	C3	C4	H8	112.872
C3	C4	H10	110.730	C4	C3	H7	122.969
C4	C5	H9	110.607	C4	C5	H11	113.497
C5	C4	H8	109.982	C5	C4	H10	110.088
H8	C4	H10	106.889	H9	C5	H11	109.085

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.067
2	C	0.195
3	C	-0.253
4	C	-0.070
5	C	-0.155
6	O	-0.290
7	H	0.088
8	H	0.071
9	H	0.107
10	H	0.068
11	H	0.103
12	H	0.203

	x	y	z	Total
	0.720	2.235	0.060	2.348
CHELPG
AIM
ESP

	x	y	z
x	11.417	0.372	0.051
y	0.372	11.492	0.119
z	0.051	0.119	7.148

<r²>	180.561
(<r²>)^1/2	13.437

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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