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	hartrees
Energy at 0K	-626.193080
Energy at 298.15K	-626.200285
Nuclear repulsion energy	282.346222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3505	3382	8.28
2	A	3193	3081	10.98
3	A	3148	3037	5.58
4	A	3126	3016	10.47
5	A	3099	2990	17.43
6	A	3081	2973	28.93
7	A	1728	1668	74.87
8	A	1537	1483	1.53
9	A	1529	1475	6.69
10	A	1443	1392	0.88
11	A	1295	1250	11.14
12	A	1274	1229	5.81
13	A	1239	1196	5.18
14	A	1188	1146	0.01
15	A	1170	1129	2.95
16	A	1138	1098	203.94
17	A	1022	986	27.12
18	A	944	910	1.68
19	A	877	846	0.24
20	A	876	845	0.08
21	A	806	777	67.60
22	A	734	709	16.92
23	A	685	661	2.56
24	A	577	557	0.04
25	A	491	474	1.87
26	A	469	453	0.53
27	A	412	397	136.03
28	A	362	349	12.65
29	A	236	228	4.99
30	A	91	87	3.76

Atom	x (Å)	y (Å)	z (Å)
S1	-1.607	-0.525	-0.000
C2	0.177	-1.197	0.000
C3	1.069	0.020	-0.000
C4	0.501	1.230	-0.000
C5	-1.000	1.307	0.000
O6	2.415	-0.302	-0.000
H7	0.338	-1.804	0.893
H8	1.071	2.152	-0.000
H9	-1.403	1.790	-0.894
H10	0.339	-1.805	-0.892
H11	-1.403	1.790	0.894
H12	2.965	0.526	0.001

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.9058	2.7303	2.7421	1.9296	4.0281	2.4935	3.7867	2.4898	2.4935	2.4898	4.6908
C2	1.9058		1.5092	2.4481	2.7669	2.4110	1.0918	3.4668	3.4953	1.0918	3.4949	3.2777
C3	2.7303	1.5092		1.3358	2.4365	1.3846	2.1587	2.1320	3.1686	2.1588	3.1683	1.9625
C4	2.7421	2.4481	1.3358		1.5032	2.4515	3.1667	1.0850	2.1765	3.1668	2.1765	2.5626
C5	1.9296	2.7669	2.4365	1.5032		3.7756	3.5028	2.2376	1.0930	3.5031	1.0930	4.0415
O6	4.0281	2.4110	1.3846	2.4515	3.7756		2.7146	2.7980	4.4445	2.7144	4.4442	0.9936
H7	2.4935	1.0918	2.1587	3.1667	3.5028	2.7146		4.1219	4.3754	1.7855	3.9934	3.6228
H8	3.7867	3.4668	2.1320	1.0850	2.2376	2.7980	4.1219		2.6555	4.1220	2.6557	2.4962
H9	2.4898	3.4953	3.1686	2.1765	1.0930	4.4445	4.3754	2.6555		3.9943	1.7883	4.6343
H10	2.4935	1.0918	2.1588	3.1668	3.5031	2.7144	1.7855	4.1220	3.9943		4.3753	3.6233
H11	2.4898	3.4949	3.1683	2.1765	1.0930	4.4442	3.9934	2.6557	1.7883	4.3753		4.6337
H12	4.6908	3.2777	1.9625	2.5626	4.0415	0.9936	3.6228	2.4962	4.6343	3.6233	4.6337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.581	S1	C2	H7	109.564
S1	C2	H10	109.560	S1	C5	C4	105.355
S1	C5	H9	107.683	S1	C5	H11	107.681
C2	S1	C5	92.339	C2	C3	C4	118.611
C2	C3	O6	112.780	C3	C2	H7	111.173
C3	C2	H10	111.173	C3	C4	C5	118.113
C3	C4	H8	123.119	C3	O6	H12	110.136
C4	C3	O6	128.608	C4	C5	H9	112.985
C4	C5	H11	112.985	C5	C4	H8	118.768
H7	C2	H10	109.702	H9	C5	H11	109.786

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

using model chemistry: B3LYP/3-21G

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	0.244
2	C	-0.658
3	C	0.313
4	C	-0.204
5	C	-0.639
6	O	-0.569
7	H	0.250
8	H	0.184
9	H	0.236
10	H	0.250
11	H	0.236
12	H	0.359

	x	y	z	Total
	2.235	2.071	0.003	3.047
CHELPG
AIM
ESP

	x	y	z
x	9.787	-0.518	0.001
y	-0.518	9.672	0.000
z	0.001	0.000	4.427

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/3-21G

States and conformations

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