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	hartrees
Energy at 0K	-629.118234
Energy at 298.15K	-629.111179
HF Energy	-629.420932
Nuclear repulsion energy	286.688379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3738	3589	28.42
2	A	3183	3056	17.79
3	A	3099	2976	9.94
4	A	3078	2956	16.90
5	A	3062	2941	34.19
6	A	3047	2926	49.61
7	A	1753	1684	99.66
8	A	1529	1468	3.97
9	A	1522	1461	3.77
10	A	1437	1380	1.73
11	A	1299	1248	10.48
12	A	1290	1239	54.65
13	A	1240	1191	2.07
14	A	1181	1135	193.48
15	A	1158	1112	0.01
16	A	1140	1095	3.84
17	A	1027	986	13.70
18	A	982	943	0.56
19	A	914	877	1.26
20	A	894	858	0.06
21	A	775	745	44.52
22	A	773	743	11.33
23	A	716	688	1.81
24	A	601	577	0.28
25	A	488	468	2.24
26	A	478	459	0.45
27	A	409	393	109.97
28	A	380	365	12.06
29	A	233	224	4.55
30	A	87	84	3.58

Atom	x (Å)	y (Å)	z (Å)
S1	1.560	-0.517	-0.000
C2	-0.158	-1.185	0.000
C3	-1.057	0.020	0.000
C4	-0.485	1.229	0.000
C5	1.015	1.260	0.000
O6	-2.386	-0.285	-0.000
H7	-0.334	-1.806	-0.885
H8	-1.050	2.159	0.000
H9	1.425	1.761	0.886
H10	-0.334	-1.805	0.886
H11	1.425	1.761	-0.885
H12	-2.897	0.540	-0.001

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8426	2.6709	2.6894	1.8590	3.9522	2.4555	3.7384	2.4480	2.4555	2.4479	4.5808
C2	1.8426		1.5034	2.4365	2.7115	2.4029	1.0958	3.4612	3.4592	1.0958	3.4595	3.2376
C3	2.6709	1.5034		1.3375	2.4141	1.3637	2.1542	2.1391	3.1578	2.1541	3.1580	1.9129
C4	2.6894	2.4365	1.3375		1.5003	2.4301	3.1654	1.0880	2.1714	3.1651	2.1715	2.5088
C5	1.8590	2.7115	2.4141	1.5003		3.7350	3.4644	2.2524	1.0968	3.4640	1.0968	3.9779
O6	3.9522	2.4029	1.3637	2.4301	3.7350		2.7031	2.7851	4.4148	2.7033	4.4149	0.9708
H7	2.4555	1.0958	2.1542	3.1654	3.4644	2.7031		4.1254	4.3532	1.7715	3.9771	3.5856
H8	3.7384	3.4612	2.1391	1.0880	2.2524	2.7851	4.1254		2.6589	4.1251	2.6589	2.4563
H9	2.4480	3.4592	3.1578	2.1714	1.0968	4.4148	4.3532	2.6589		3.9762	1.7705	4.5782
H10	2.4555	1.0958	2.1541	3.1651	3.4640	2.7033	1.7715	4.1251	3.9762		4.3531	3.5863
H11	2.4479	3.4595	3.1580	2.1715	1.0968	4.4149	3.9771	2.6589	1.7705	4.3531		4.5778
H12	4.5808	3.2376	1.9129	2.5088	3.9779	0.9708	3.5856	2.4563	4.5782	3.5863	4.5778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.483	S1	C2	H7	111.015
S1	C2	H10	111.006	S1	C5	C4	105.838
S1	C5	H9	109.401	S1	C5	H11	109.407
C2	S1	C5	94.472	C2	C3	C4	117.797
C2	C3	O6	113.735	C3	C2	H7	110.774
C3	C2	H10	110.780	C3	C4	C5	116.409
C3	C4	H8	123.630	C3	O6	H12	109.541
C4	C3	O6	128.468	C4	C5	H9	112.257
C4	C5	H11	112.259	C5	C4	H8	119.961
H7	C2	H10	107.817	H9	C5	H11	107.638

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

using model chemistry: G3B3

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	0.087
2	C	-0.464
3	C	0.346
4	C	-0.174
5	C	-0.450
6	O	-0.615
7	H	0.190
8	H	0.124
9	H	0.177
10	H	0.190
11	H	0.177
12	H	0.411

	x	y	z	Total
	-1.972	1.864	-0.002	2.713
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: G3B3

States and conformations

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