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	hartrees
Energy at 0K	-627.429529
Energy at 298.15K	-627.437172
Nuclear repulsion energy	290.406525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4178	3796	86.71
2	A	3307	3004	17.10
3	A	3234	2938	6.31
4	A	3215	2921	11.74
5	A	3195	2903	36.85
6	A	3184	2893	51.27
7	A	1876	1704	138.50
8	A	1628	1479	2.13
9	A	1616	1468	5.31
10	A	1532	1392	6.10
11	A	1410	1281	4.79
12	A	1395	1267	67.78
13	A	1320	1199	20.42
14	A	1272	1156	195.90
15	A	1258	1143	0.25
16	A	1234	1122	6.24
17	A	1081	982	13.44
18	A	1053	957	1.25
19	A	989	899	1.03
20	A	949	862	0.28
21	A	886	805	47.05
22	A	847	770	18.83
23	A	784	712	2.51
24	A	656	596	0.54
25	A	540	490	0.89
26	A	517	470	0.52
27	A	414	376	12.63
28	A	394	358	106.75
29	A	262	238	7.14
30	A	96	87	3.60

Atom	x (Å)	y (Å)	z (Å)
S1	-1.538	-0.507	-0.000
C2	0.149	-1.176	0.000
C3	1.046	0.021	0.000
C4	0.486	1.211	-0.000
C5	-1.012	1.242	0.000
O6	2.355	-0.275	0.000
H7	0.324	-1.784	0.877
H8	1.048	2.128	-0.000
H9	-1.411	1.736	-0.875
H10	0.324	-1.785	-0.876
H11	-1.411	1.736	0.876
H12	2.881	0.504	0.002

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8145	2.6374	2.6553	1.8263	3.8999	2.4221	3.6921	2.4118	2.4221	2.4118	4.5333
C2	1.8145		1.4959	2.4110	2.6822	2.3830	1.0815	3.4242	3.4181	1.0815	3.4178	3.2076
C3	2.6374	1.4959		1.3152	2.3931	1.3421	2.1331	2.1071	3.1221	2.1331	3.1219	1.8976
C4	2.6553	2.4110	1.3152		1.4990	2.3878	3.1256	1.0752	2.1547	3.1257	2.1548	2.4970
C5	1.8263	2.6822	2.3931	1.4990		3.6933	3.4222	2.2428	1.0819	3.4226	1.0819	3.9627
O6	3.8999	2.3830	1.3421	2.3878	3.6933		2.6782	2.7357	4.3587	2.6780	4.3585	0.9403
H7	2.4221	1.0815	2.1331	3.1256	3.4222	2.6782		4.0744	4.2986	1.7535	3.9247	3.5417
H8	3.6921	3.4242	2.1071	1.0752	2.2428	2.7357	4.0744		2.6394	4.0746	2.6396	2.4490
H9	2.4118	3.4181	3.1221	2.1547	1.0819	4.3587	4.2986	2.6394		3.9257	1.7514	4.5511
H10	2.4221	1.0815	2.1331	3.1257	3.4226	2.6780	1.7535	4.0746	3.9257		4.2986	3.5425
H11	2.4118	3.4178	3.1219	2.1548	1.0819	4.3585	3.9247	2.6396	1.7514	4.2986		4.5502
H12	4.5333	3.2076	1.8976	2.4970	3.9627	0.9403	3.5417	2.4490	4.5511	3.5425	4.5502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.224	S1	C2	H7	110.971
S1	C2	H10	110.967	S1	C5	C4	105.558
S1	C5	H9	109.373	S1	C5	H11	109.377
C2	S1	C5	94.902	C2	C3	C4	117.961
C2	C3	O6	114.102	C3	C2	H7	110.680
C3	C2	H10	110.682	C3	C4	C5	116.355
C3	C4	H8	123.326	C3	O6	H12	111.271
C4	C3	O6	127.937	C4	C5	H9	112.198
C4	C5	H11	112.199	C5	C4	H8	120.319
H7	C2	H10	108.323	H9	C5	H11	108.078

All results from a given calculation for C₄H₆OS (2,5-dihydrothiophene-3-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	-0.651
2	C	0.220
3	C	0.496
4	C	-0.023
5	C	-0.109
6	O	-0.785
7	H	0.128
8	H	0.110
9	H	0.125
10	H	0.128
11	H	0.125
12	H	0.234

	x	y	z	Total
	1.755	1.851	0.004	2.551
CHELPG
AIM
ESP

	x	y	z
x	10.724	-0.485	0.001
y	-0.485	10.864	0.000
z	0.001	0.000	7.394

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6OS (2,5-dihydrothiophene-3-ol)

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

States and conformations

All results from a given calculation for C₄H₆OS (2,5-dihydrothiophene-3-ol)