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	hartrees
Energy at 0K	-626.048448
Energy at 298.15K	-626.055528
HF Energy	-626.048448
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3413	3355	8.64
2	A	3161	3107	10.49
3	A	3136	3083	10.99
4	A	3062	3010	29.03
5	A	3031	2979	13.49
6	A	2967	2917	45.75
7	A	1646	1618	100.30
8	A	1510	1484	0.91
9	A	1490	1465	4.53
10	A	1375	1352	22.58
11	A	1331	1308	19.31
12	A	1288	1266	4.57
13	A	1261	1239	2.45
14	A	1189	1169	1.82
15	A	1156	1137	3.91
16	A	1069	1051	163.63
17	A	1014	997	36.66
18	A	975	959	34.59
19	A	892	877	18.19
20	A	851	837	5.43
21	A	724	711	64.43
22	A	647	636	4.61
23	A	613	603	13.69
24	A	579	569	16.19
25	A	511	503	0.96
26	A	442	435	1.50
27	A	341	335	115.29
28	A	330	324	14.21
29	A	248	243	9.12
30	A	144	141	2.63

Atom	x (Å)	y (Å)	z (Å)
S1	0.070	-1.319	-0.120
C2	-0.878	0.273	0.019
C3	-0.120	1.383	0.012
C4	1.368	1.145	-0.186
C5	1.658	-0.303	0.290
O6	-2.246	0.095	0.092
H7	-0.529	2.389	0.076
H8	1.980	1.851	0.395
H9	1.781	-0.348	1.377
H10	1.638	1.248	-1.252
H11	2.499	-0.775	-0.227
H12	-2.691	0.987	0.017

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8579	2.7121	2.7855	1.9292	2.7214	3.7607	3.7367	2.4730	3.2142	2.4916	3.5999
C2	1.8579		1.3443	2.4178	2.6145	1.3816	2.1446	3.2857	3.0498	2.9827	3.5440	1.9489
C3	2.7121	1.3443		1.5199	2.4661	2.4874	1.0875	2.1846	2.9110	2.1696	3.4015	2.6019
C4	2.7855	2.4178	1.5199		1.5516	3.7736	2.2841	1.1005	2.2007	1.1046	2.2279	4.0675
C5	1.9292	2.6145	2.4661	1.5516		3.9290	3.4752	2.1811	1.0953	2.1878	1.0938	4.5447
O6	2.7214	1.3816	2.4874	3.7736	3.9290		2.8648	4.5860	4.2505	4.2687	4.8342	0.9999
H7	3.7607	2.1446	1.0875	2.2841	3.4752	2.8648		2.5856	3.8105	2.7863	4.3895	2.5770
H8	3.7367	3.2857	2.1846	1.1005	2.1811	4.5860	2.5856		2.4166	1.7873	2.7480	4.7651
H9	2.4730	3.0498	2.9110	2.2007	1.0953	4.2505	3.8105	2.4166		3.0795	1.8085	4.8615
H10	3.2142	2.9827	2.1696	1.1046	2.1878	4.2687	2.7863	1.7873	3.0795		2.4258	4.5192
H11	2.4916	3.5440	3.4015	2.2279	1.0938	4.8342	4.3895	2.7480	1.8085	2.4258		5.4863
H12	3.5999	1.9489	2.6019	4.0675	4.5447	0.9999	2.5770	4.7651	4.8615	4.5192	5.4863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	114.958	S1	C2	O6	114.444
S1	C5	C4	106.224	S1	C5	H9	107.916
S1	C5	H11	109.273	C2	S1	C5	88.278
C2	C3	C4	114.386	C2	C3	H7	123.195
C2	O6	H12	110.212	C3	C2	O6	130.592
C3	C4	C5	106.418	C3	C4	H8	112.603
C3	C4	H10	110.740	C4	C3	H7	122.221
C4	C5	H9	110.214	C4	C5	H11	113.126
C5	C4	H8	109.493	C5	C4	H10	109.873
H8	C4	H10	107.707	H9	C5	H11	109.898

All results from a given calculation for C₄H₆OS (4,5-dihydrothiophene-2-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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	S	0.341
2	C	-0.030
3	C	-0.203
4	C	-0.433
5	C	-0.611
6	O	-0.541
7	H	0.188
8	H	0.216
9	H	0.248
10	H	0.222
11	H	0.237
12	H	0.364

	x	y	z	Total
	0.613	2.906	0.136	2.973
CHELPG
AIM
ESP

	x	y	z
x	10.179	0.313	0.039
y	0.313	9.827	0.216
z	0.039	0.216	4.713

<r²>	187.534
(<r²>)^1/2	13.694

All results from a given calculation for C4H6OS (4,5-dihydrothiophene-2-ol)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for C₄H₆OS (4,5-dihydrothiophene-2-ol)