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	hartrees
Energy at 0K	-629.557408
Energy at 298.15K	-629.564707
HF Energy	-629.557408
Nuclear repulsion energy	291.955081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3764	3645	44.40
2	A	3174	3073	11.45
3	A	3121	3022	13.65
4	A	3060	2963	47.56
5	A	3043	2946	10.79
6	A	2978	2883	58.67
7	A	1669	1616	147.15
8	A	1502	1454	0.58
9	A	1482	1435	2.74
10	A	1378	1334	11.78
11	A	1332	1290	18.90
12	A	1290	1249	5.08
13	A	1261	1221	20.81
14	A	1183	1145	3.09
15	A	1148	1112	1.33
16	A	1128	1093	197.30
17	A	1034	1001	18.02
18	A	995	963	16.76
19	A	923	893	14.30
20	A	861	833	1.48
21	A	721	698	44.01
22	A	687	665	3.54
23	A	679	658	12.23
24	A	621	601	6.11
25	A	531	514	3.76
26	A	462	447	2.67
27	A	356	345	10.87
28	A	346	335	82.27
29	A	251	243	7.60
30	A	158	153	1.82

Atom	x (Å)	y (Å)	z (Å)
S1	0.058	-1.266	-0.107
C2	-0.854	0.249	0.023
C3	-0.116	1.365	0.023
C4	1.359	1.123	-0.161
C5	1.604	-0.343	0.246
O6	-2.197	0.091	0.072
H7	-0.541	2.361	0.071
H8	1.971	1.785	0.457
H9	1.804	-0.423	1.315
H10	1.656	1.288	-1.204
H11	2.420	-0.806	-0.305
H12	-2.616	0.959	0.023

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7734	2.6401	2.7209	1.8350	2.6375	3.6803	3.6451	2.4047	3.2066	2.4151	3.4809
C2	1.7734		1.3379	2.3864	2.5384	1.3523	2.1354	3.2449	3.0313	2.9808	3.4562	1.8995
C3	2.6401	1.3379		1.5058	2.4342	2.4398	1.0837	2.1726	2.9243	2.1569	3.3550	2.5333
C4	2.7209	2.3864	1.5058		1.5412	3.7092	2.2789	1.0930	2.1832	1.0973	2.2069	3.9828
C5	1.8350	2.5384	2.4342	1.5412		3.8292	3.4556	2.1696	1.0906	2.1834	1.0885	4.4221
O6	2.6375	1.3523	2.4398	3.7092	3.8292		2.8094	4.5149	4.2208	4.2308	4.7185	0.9646
H7	3.6803	2.1354	1.0837	2.2789	3.4556	2.8094		2.6056	3.8464	2.7569	4.3521	2.5057
H8	3.6451	3.2449	2.1726	1.0930	2.1696	4.5149	2.6056		2.3744	1.7624	2.7380	4.6814
H9	2.4047	3.0313	2.9243	2.1832	1.0906	4.2208	3.8464	2.3744		3.0490	1.7751	4.8081
H10	3.2066	2.9808	2.1569	1.0973	2.1834	4.2308	2.7569	1.7624	3.0490		2.4044	4.4572
H11	2.4151	3.4562	3.3550	2.2069	1.0885	4.7185	4.3521	2.7380	1.7751	2.4044		5.3472
H12	3.4809	1.8995	2.5333	3.9828	4.4221	0.9646	2.5057	4.6814	4.8081	4.4572	5.3472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	115.394	S1	C2	O6	114.419
S1	C5	C4	107.078	S1	C5	H9	107.841
S1	C5	H11	108.701	C2	S1	C5	89.399
C2	C3	C4	113.976	C2	C3	H7	123.383
C2	O6	H12	108.989	C3	C2	O6	130.164
C3	C4	C5	106.045	C3	C4	H8	112.467
C3	C4	H10	110.934	C4	C3	H7	122.465
C4	C5	H9	110.953	C4	C5	H11	112.995
C5	C4	H8	109.728	C5	C4	H10	110.560
H8	C4	H10	107.144	H9	C5	H11	109.106

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

using model chemistry: TPSSh/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	-0.068
2	C	0.144
3	C	-0.237
4	C	-0.077
5	C	-0.107
6	O	-0.263
7	H	0.088
8	H	0.066
9	H	0.089
10	H	0.066
11	H	0.079
12	H	0.220

	x	y	z	Total
	0.651	2.278	0.105	2.371
CHELPG
AIM
ESP

	x	y	z
x	11.302	0.348	0.042
y	0.348	11.364	0.146
z	0.042	0.146	6.697

<r²>	180.158
(<r²>)^1/2	13.422

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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