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	hartrees
Energy at 0K	-629.399335
Energy at 298.15K	-629.406345
HF Energy	-629.399335
Nuclear repulsion energy	287.800300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3752	3699	49.66
2	A	3185	3141	6.22
3	A	3081	3038	13.81
4	A	3010	2968	43.55
5	A	2980	2938	18.44
6	A	2936	2895	59.02
7	A	1665	1642	33.48
8	A	1456	1436	3.03
9	A	1442	1421	2.39
10	A	1332	1313	110.66
11	A	1286	1268	32.55
12	A	1260	1242	30.52
13	A	1206	1189	4.44
14	A	1168	1151	12.13
15	A	1131	1116	76.90
16	A	1121	1106	26.47
17	A	989	975	2.16
18	A	969	955	1.02
19	A	893	880	17.88
20	A	799	787	36.70
21	A	793	781	1.80
22	A	760	749	27.90
23	A	651	642	2.38
24	A	532	525	2.51
25	A	492	485	1.78
26	A	436	430	10.90
27	A	370	365	3.19
28	A	258	255	48.58
29	A	206	203	43.46
30	A	150	148	1.63

Atom	x (Å)	y (Å)	z (Å)
S1	-1.562	-0.545	-0.080
C2	0.106	-1.124	0.075
C3	1.031	-0.156	0.019
C4	0.491	1.237	-0.196
C5	-0.985	1.189	0.221
O6	2.383	-0.397	0.021
H7	0.301	-2.185	0.154
H8	1.036	1.988	0.391
H9	-1.617	1.877	-0.341
H10	0.600	1.510	-1.258
H11	-1.089	1.392	1.291
H12	2.842	0.439	0.167

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7728	2.6244	2.7214	1.8529	3.9495	2.4937	3.6594	2.4373	3.2070	2.4195	4.5193
C2	1.7728		1.3404	2.4079	2.5619	2.3910	1.0818	3.2639	3.4860	2.9933	3.0390	3.1522
C3	2.6244	1.3404		1.5096	2.4318	1.3733	2.1607	2.1765	3.3580	2.1427	2.9171	1.9115
C4	2.7214	2.4079	1.5096		1.5341	2.5095	3.4455	1.0983	2.2077	1.1012	2.1754	2.5087
C5	1.8529	2.5619	2.4318	1.5341		3.7279	3.6121	2.1792	1.0904	2.1906	1.0936	3.8992
O6	3.9495	2.3910	1.3733	2.5095	3.7279		2.7476	2.7645	4.6156	2.9072	4.1073	0.9649
H7	2.4937	1.0818	2.1607	3.4455	3.6121	2.7476		4.2445	4.5201	3.9669	4.0027	3.6526
H8	3.6594	3.2639	2.1765	1.0983	2.1792	2.7645	4.2445		2.7540	1.7712	2.3836	2.3897
H9	2.4373	3.4860	3.3580	2.2077	1.0904	4.6156	4.5201	2.7540		2.4266	1.7822	4.7120
H10	3.2070	2.9933	2.1427	1.1012	2.1906	2.9072	3.9669	1.7712	2.4266		3.0595	2.8638
H11	2.4195	3.0390	2.9171	2.1754	1.0936	4.1073	4.0027	2.3836	1.7822	3.0595		4.1978
H12	4.5193	3.1522	1.9115	2.5087	3.8992	0.9649	3.6526	2.3897	4.7120	2.8638	4.1978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	114.072	S1	C2	H7	120.074
S1	C5	C4	106.498	S1	C5	H9	109.348
S1	C5	H11	107.639	C2	S1	C5	90.000
C2	C3	C4	115.040	C2	C3	O6	123.406
C3	C2	H7	125.796	C3	C4	C5	105.953
C3	C4	H8	112.388	C3	C4	H10	109.215
C3	O6	H12	108.383	C4	C3	C5	37.360
C4	C5	H9	113.536	C4	C5	H11	110.348
C5	C4	H8	110.746	C5	C4	H10	111.295
H8	C4	H10	107.293	H9	C5	H11	109.277

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

using model chemistry: B97D3/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	-0.063
2	C	-0.176
3	C	0.127
4	C	-0.145
5	C	-0.144
6	O	-0.253
7	H	0.107
8	H	0.069
9	H	0.093
10	H	0.082
11	H	0.097
12	H	0.206

	x	y	z	Total
	1.383	2.634	0.350	2.995
CHELPG
AIM
ESP

	x	y	z
x	12.310	0.935	0.084
y	0.935	10.785	-0.041
z	0.084	-0.041	6.802

<r²>	190.363
(<r²>)^1/2	13.797

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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