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	hartrees
Energy at 0K	-626.046956
Energy at 298.15K	-626.053858
HF Energy	-626.046956
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3423	3365	10.48
2	A	3248	3193	5.67
3	A	3140	3087	8.87
4	A	3063	3011	24.53
5	A	3015	2964	14.16
6	A	2977	2926	36.52
7	A	1685	1657	14.28
8	A	1501	1475	2.71
9	A	1489	1464	4.22
10	A	1330	1307	18.08
11	A	1301	1279	25.94
12	A	1276	1254	81.38
13	A	1226	1206	1.75
14	A	1191	1171	8.38
15	A	1161	1141	5.10
16	A	1113	1094	122.08
17	A	988	971	1.06
18	A	972	955	1.26
19	A	882	867	14.17
20	A	799	785	52.34
21	A	779	766	16.35
22	A	753	740	35.37
23	A	610	600	4.25
24	A	511	502	1.66
25	A	482	474	2.10
26	A	437	430	11.46
27	A	352	346	6.49
28	A	251	247	71.51
29	A	212	209	59.46
30	A	137	134	3.02

Atom	x (Å)	y (Å)	z (Å)
S1	-1.614	-0.559	-0.082
C2	0.129	-1.138	0.085
C3	1.046	-0.160	0.016
C4	0.500	1.249	-0.217
C5	-0.973	1.241	0.240
O6	2.424	-0.410	0.006
H7	0.334	-2.195	0.189
H8	1.068	2.004	0.351
H9	-1.609	1.930	-0.321
H10	0.575	1.492	-1.291
H11	-1.055	1.410	1.319
H12	2.898	0.424	0.283

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8450	2.6922	2.7850	1.9378	4.0424	2.5585	3.7350	2.5005	3.2343	2.4801	4.6324
C2	1.8450		1.3428	2.4346	2.6268	2.4093	1.0811	3.2904	3.5502	3.0022	3.0689	3.1851
C3	2.6922	1.3428		1.5287	2.4679	1.4005	2.1629	2.1901	3.3963	2.1586	2.9292	1.9596
C4	2.7850	2.4346	1.5287		1.5425	2.5500	3.4714	1.1030	2.2192	1.1036	2.1926	2.5845
C5	1.9378	2.6268	2.4679	1.5425		3.7843	3.6764	2.1815	1.0930	2.1918	1.0953	3.9564
O6	4.0424	2.4093	1.4005	2.5500	3.7843		2.7549	2.7904	4.6746	2.9530	4.1405	0.9978
H7	2.5585	1.0811	2.1629	3.4714	3.6764	2.7549		4.2657	4.5883	3.9802	4.0250	3.6660
H8	3.7350	3.2904	2.1901	1.1030	2.1815	2.7904	4.2657		2.7612	1.7899	2.4080	2.4190
H9	2.5005	3.5502	3.3963	2.2192	1.0930	4.6746	4.5883	2.7612		2.4299	1.8077	4.7905
H10	3.2343	3.0022	2.1586	1.1036	2.1918	2.9530	3.9802	1.7899	2.4299		3.0789	3.0025
H11	2.4801	3.0689	2.9292	2.1926	1.0953	4.1405	4.0250	2.4080	1.8077	3.0789		4.2042
H12	4.6324	3.1851	1.9596	2.5845	3.9564	0.9978	3.6660	2.4190	4.7905	3.0025	4.2042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	114.787	S1	C2	H7	120.221
S1	C5	C4	106.221	S1	C5	H9	109.380
S1	C5	H11	107.934	C2	S1	C5	88.516
C2	C3	C4	114.708	C2	C3	O6	123.434
C3	C2	H7	124.960	C3	C4	C5	106.655
C3	C4	H8	112.101	C3	C4	H10	109.235
C3	O6	H12	110.127	C4	C3	C5	36.923
C4	C5	H9	113.261	C4	C5	H11	109.976
C5	C4	H8	110.060	C5	C4	H10	110.884
H8	C4	H10	107.930	H9	C5	H11	109.879

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

using model chemistry: B97D3/3-21G

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	0.316
2	C	-0.533
3	C	0.318
4	C	-0.468
5	C	-0.605
6	O	-0.552
7	H	0.234
8	H	0.208
9	H	0.241
10	H	0.239
11	H	0.248
12	H	0.355

	x	y	z	Total
	1.660	3.043	0.640	3.526
CHELPG
AIM
ESP

	x	y	z
x	10.722	1.061	0.234
y	1.061	9.182	0.056
z	0.234	0.056	4.713

<r²>	197.050
(<r²>)^1/2	14.037

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

using model chemistry: B97D3/3-21G

States and conformations

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