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	hartrees
Energy at 0K	-627.154866
Energy at 298.15K	-627.161977
Nuclear repulsion energy	289.946613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3703	3662	70.54
2	A	3179	3144	6.18
3	A	3076	3043	4.03
4	A	2991	2959	28.16
5	A	2976	2944	7.36
6	A	2915	2883	41.49
7	A	1708	1689	43.55
8	A	1383	1368	98.34
9	A	1367	1352	66.23
10	A	1356	1341	8.96
11	A	1256	1242	28.84
12	A	1217	1204	27.79
13	A	1210	1196	5.79
14	A	1142	1129	8.65
15	A	1098	1086	66.61
16	A	1083	1071	9.58
17	A	997	986	0.54
18	A	951	941	2.34
19	A	904	894	20.19
20	A	816	807	22.17
21	A	795	786	6.46
22	A	742	734	30.79
23	A	678	671	1.80
24	A	541	535	1.98
25	A	491	485	2.97
26	A	436	431	11.48
27	A	368	364	6.05
28	A	290	287	82.47
29	A	231	228	14.05
30	A	177	175	2.90

Atom	x (Å)	y (Å)	z (Å)
S1	-1.555	-0.522	-0.093
C2	0.092	-1.123	0.085
C3	1.029	-0.159	0.018
C4	0.482	1.212	-0.227
C5	-0.950	1.168	0.260
O6	2.359	-0.394	0.030
H7	0.288	-2.199	0.174
H8	1.063	2.003	0.299
H9	-1.616	1.905	-0.229
H10	0.533	1.435	-1.322
H11	-0.988	1.313	1.361
H12	2.812	0.462	0.152

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7619	2.6124	2.6788	1.8296	3.9183	2.5060	3.6587	2.4315	3.1151	2.4090	4.4841
C2	1.7619		1.3461	2.3871	2.5222	2.3822	1.0979	3.2803	3.4897	2.9520	2.9543	3.1495
C3	2.6124	1.3461		1.4961	2.3950	1.3503	2.1762	2.1808	3.3640	2.1407	2.8358	1.8931
C4	2.6788	2.3871	1.4961		1.5130	2.4832	3.4397	1.1139	2.2094	1.1184	2.1669	2.4770
C5	1.8296	2.5222	2.3950	1.5130		3.6661	3.5883	2.1793	1.1070	2.1843	1.1118	3.8293
O6	3.9183	2.3822	1.3503	2.4832	3.6661		2.7512	2.7386	4.5988	2.9163	3.9864	0.9767
H7	2.5060	1.0979	2.1762	3.4397	3.5883	2.7512		4.2751	4.5417	3.9375	3.9209	3.6685
H8	3.6587	3.2803	2.1808	1.1139	2.1793	2.7386	4.2751		2.7319	1.7975	2.4106	2.3362
H9	2.4315	3.4897	3.3640	2.2094	1.1070	4.5988	4.5417	2.7319		2.4560	1.8093	4.6727
H10	3.1151	2.9520	2.1407	1.1184	2.1843	2.9163	3.9375	1.7975	2.4560		3.0868	2.8833
H11	2.4090	2.9543	2.8358	2.1669	1.1118	3.9864	3.9209	2.4106	1.8093	3.0868		4.0781
H12	4.4841	3.1495	1.8931	2.4770	3.8293	0.9767	3.6685	2.3362	4.6727	2.8833	4.0781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	113.722	S1	C2	H7	120.619
S1	C5	C4	106.143	S1	C5	H9	109.309
S1	C5	H11	107.444	C2	S1	C5	89.196
C2	C3	C4	114.152	C2	C3	O6	124.128
C3	C2	H7	125.546	C3	C4	C5	105.480
C3	C4	H8	112.530	C3	C4	H10	109.069
C3	O6	H12	107.805	C4	C3	C5	37.505
C4	C5	H9	114.085	C4	C5	H11	110.353
C5	C4	H8	111.211	C5	C4	H10	111.334
H8	C4	H10	107.260	H9	C5	H11	109.263

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

using model chemistry: LSDA/cc-pVDZ

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	0.013
2	C	-0.145
3	C	0.006
4	C	-0.086
5	C	-0.196
6	O	-0.147
7	H	0.049
8	H	0.061
9	H	0.088
10	H	0.085
11	H	0.103
12	H	0.171

	x	y	z	Total
	1.579	2.612	0.323	3.070
CHELPG
AIM
ESP

	x	y	z
x	11.204	0.883	0.089
y	0.883	9.990	-0.067
z	0.089	-0.067	5.805

<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/cc-pVDZ

States and conformations

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