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	hartrees
Energy at 0K	-627.126544
Energy at 298.15K	-627.133655
Nuclear repulsion energy	290.217609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3676	3607	50.73
2	A	3195	3136	6.00
3	A	3091	3034	4.60
4	A	3009	2953	26.04
5	A	2988	2933	8.95
6	A	2934	2879	37.32
7	A	1718	1686	39.18
8	A	1438	1411	10.42
9	A	1420	1394	5.42
10	A	1376	1351	151.38
11	A	1286	1262	24.61
12	A	1252	1229	36.43
13	A	1233	1210	5.82
14	A	1164	1142	9.77
15	A	1133	1111	67.70
16	A	1112	1092	22.07
17	A	1009	990	0.39
18	A	982	964	2.79
19	A	913	896	22.01
20	A	825	810	25.65
21	A	809	794	3.41
22	A	753	739	33.47
23	A	686	673	1.92
24	A	542	532	2.25
25	A	494	485	2.60
26	A	437	429	12.67
27	A	371	364	7.53
28	A	287	282	91.85
29	A	234	230	18.39
30	A	173	170	4.18

Atom	x (Å)	y (Å)	z (Å)
S1	-1.551	-0.526	-0.091
C2	0.094	-1.120	0.084
C3	1.027	-0.157	0.020
C4	0.481	1.215	-0.225
C5	-0.955	1.167	0.255
O6	2.358	-0.393	0.023
H7	0.289	-2.190	0.176
H8	1.049	2.005	0.305
H9	-1.613	1.897	-0.241
H10	0.536	1.445	-1.312
H11	-0.998	1.325	1.347
H12	2.820	0.450	0.194

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7576	2.6065	2.6794	1.8286	3.9127	2.4949	3.6504	2.4291	3.1204	2.4091	4.4884
C2	1.7576		1.3422	2.3867	2.5223	2.3782	1.0915	3.2748	3.4818	2.9535	2.9613	3.1482
C3	2.6065	1.3422		1.4965	2.3950	1.3518	2.1684	2.1802	3.3549	2.1402	2.8386	1.9017
C4	2.6794	2.3867	1.4965		1.5149	2.4840	3.4336	1.1084	2.2024	1.1119	2.1616	2.4969
C5	1.8286	2.5223	2.3950	1.5149		3.6693	3.5813	2.1728	1.1007	2.1808	1.1048	3.8436
O6	3.9127	2.3782	1.3518	2.4840	3.6693		2.7440	2.7461	4.5916	2.9118	3.9959	0.9772
H7	2.4949	1.0915	2.1684	3.4336	3.5813	2.7440		4.2647	4.5273	3.9355	3.9225	3.6575
H8	3.6504	3.2748	2.1802	1.1084	2.1728	2.7461	4.2647		2.7200	1.7862	2.3954	2.3591
H9	2.4291	3.4818	3.3549	2.2024	1.1007	4.5916	4.5273	2.7200		2.4436	1.7969	4.6840
H10	3.1204	2.9535	2.1402	1.1119	2.1808	2.9118	3.9355	1.7862	2.4436		3.0724	2.9111
H11	2.4091	2.9613	2.8386	2.1616	1.1048	3.9959	3.9225	2.3954	1.7969	3.0724		4.0836
H12	4.4884	3.1482	1.9017	2.4969	3.8436	0.9772	3.6575	2.3591	4.6840	2.9111	4.0836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	113.791	S1	C2	H7	120.445
S1	C5	C4	106.146	S1	C5	H9	109.525
S1	C5	H11	107.864	C2	S1	C5	89.368
C2	C3	C4	114.332	C2	C3	O6	123.950
C3	C2	H7	125.677	C3	C4	C5	105.370
C3	C4	H8	112.794	C3	C4	H10	109.389
C3	O6	H12	108.402	C4	C3	C5	37.582
C4	C5	H9	113.770	C4	C5	H11	110.224
C5	C4	H8	110.898	C5	C4	H10	111.326
H8	C4	H10	107.123	H9	C5	H11	109.124

All results from a given calculation for C₄H₆OS (4,5-dihydrothiophene-3-ol)

using model chemistry: LSDA/6-31G*

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	0.136
2	C	-0.379
3	C	0.330
4	C	-0.415
5	C	-0.494
6	O	-0.576
7	H	0.190
8	H	0.170
9	H	0.206
10	H	0.200
11	H	0.213
12	H	0.419

	x	y	z	Total
	1.627	2.809	0.471	3.280
CHELPG
AIM
ESP

	x	y	z
x	10.961	0.969	0.130
y	0.969	9.493	-0.054
z	0.130	-0.054	5.755

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6OS (4,5-dihydrothiophene-3-ol)

using model chemistry: LSDA/6-31G*

States and conformations

All results from a given calculation for C₄H₆OS (4,5-dihydrothiophene-3-ol)