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	hartrees
Energy at 0K	-629.453584
Energy at 298.15K	-629.460928
HF Energy	-629.453584
Nuclear repulsion energy	289.185594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3892	3721	51.12
2	A	3196	3055	14.28
3	A	3120	2983	5.50
4	A	3106	2969	10.62
5	A	3076	2941	30.70
6	A	3069	2934	41.59
7	A	1770	1692	113.22
8	A	1514	1447	1.04
9	A	1485	1420	6.80
10	A	1440	1377	6.40
11	A	1299	1241	22.06
12	A	1291	1234	60.64
13	A	1237	1183	2.46
14	A	1180	1128	170.30
15	A	1165	1114	0.22
16	A	1143	1093	5.08
17	A	1033	988	14.26
18	A	978	935	0.40
19	A	904	864	0.07
20	A	903	863	0.05
21	A	798	763	46.84
22	A	797	762	11.64
23	A	739	707	1.45
24	A	620	593	0.59
25	A	497	475	0.02
26	A	483	462	0.33
27	A	406	388	95.93
28	A	391	374	11.88
29	A	242	231	5.07
30	A	77	74	2.97

Atom	x (Å)	y (Å)	z (Å)
S1	1.543	-0.511	0.000
C2	-0.152	-1.177	0.000
C3	-1.046	0.020	-0.000
C4	-0.482	1.219	-0.000
C5	1.011	1.246	0.000
O6	-2.368	-0.281	-0.000
H7	-0.328	-1.790	-0.884
H8	-1.047	2.142	-0.000
H9	1.417	1.740	0.883
H10	-0.328	-1.789	0.884
H11	1.418	1.740	-0.883
H12	-2.873	0.535	-0.001

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8212	2.6426	2.6635	1.8357	3.9178	2.4323	3.7079	2.4217	2.4323	2.4216	4.5385
C2	1.8212		1.4938	2.4189	2.6875	2.3903	1.0899	3.4378	3.4282	1.0899	3.4284	3.2150
C3	2.6426	1.4938		1.3253	2.3943	1.3560	2.1381	2.1223	3.1313	2.1380	3.1314	1.8988
C4	2.6635	2.4189	1.3253		1.4931	2.4098	3.1399	1.0822	2.1582	3.1398	2.1582	2.4874
C5	1.8357	2.6875	2.3943	1.4931		3.7077	3.4334	2.2447	1.0905	3.4332	1.0905	3.9488
O6	3.9178	2.3903	1.3560	2.4098	3.7077		2.6871	2.7596	4.3808	2.6872	4.3809	0.9595
H7	2.4323	1.0899	2.1381	3.1399	3.4334	2.6871		4.0937	4.3160	1.7682	3.9380	3.5586
H8	3.7079	3.4378	2.1223	1.0822	2.2447	2.7596	4.0937		2.6483	4.0936	2.6483	2.4329
H9	2.4217	3.4282	3.1313	2.1582	1.0905	4.3808	4.3160	2.6483		3.9375	1.7657	4.5434
H10	2.4323	1.0899	2.1380	3.1398	3.4332	2.6872	1.7682	4.0936	3.9375		4.3160	3.5589
H11	2.4216	3.4284	3.1314	2.1582	1.0905	4.3809	3.9380	2.6483	1.7657	4.3160		4.5432
H12	4.5385	3.2150	1.8988	2.4874	3.9488	0.9595	3.5586	2.4329	4.5434	3.5589	4.5432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.299	S1	C2	H7	110.833
S1	C2	H10	110.834	S1	C5	C4	105.831
S1	C5	H9	109.034	S1	C5	H11	109.031
C2	S1	C5	94.599	C2	C3	C4	118.075
C2	C3	O6	113.939	C3	C2	H7	110.726
C3	C2	H10	110.723	C3	C4	C5	116.196
C3	C4	H8	123.343	C3	O6	H12	108.975
C4	C3	O6	127.987	C4	C5	H9	112.369
C4	C5	H11	112.371	C5	C4	H8	120.461
H7	C2	H10	108.428	H9	C5	H11	108.113

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.119
2	C	-0.109
3	C	0.146
4	C	-0.288
5	C	-0.107
6	O	-0.256
7	H	0.107
8	H	0.120
9	H	0.098
10	H	0.107
11	H	0.098
12	H	0.203

	x	y	z	Total
	-1.825	1.744	-0.001	2.525
CHELPG
AIM
ESP

	x	y	z
x	10.908	0.530	0.001
y	0.530	10.961	-0.000
z	0.001	-0.000	6.428

<r²>	188.810
(<r²>)^1/2	13.741

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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