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	hartrees
Energy at 0K	-627.435134
Energy at 298.15K	-627.442814
HF Energy	-627.435134
Nuclear repulsion energy	293.884746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4140	3745	95.47
2	A	3319	3003	11.80
3	A	3266	2954	16.40
4	A	3213	2906	53.69
5	A	3189	2885	16.54
6	A	3143	2843	59.10
7	A	1827	1653	191.28
8	A	1627	1472	0.40
9	A	1604	1451	2.49
10	A	1496	1354	9.35
11	A	1458	1319	21.58
12	A	1413	1278	9.01
13	A	1369	1239	40.32
14	A	1295	1172	9.85
15	A	1254	1134	152.09
16	A	1252	1132	64.91
17	A	1116	1010	8.45
18	A	1081	978	17.71
19	A	979	885	13.26
20	A	931	842	0.67
21	A	856	774	50.49
22	A	756	684	3.28
23	A	739	668	9.83
24	A	679	614	6.83
25	A	592	535	3.82
26	A	511	462	3.58
27	A	392	354	9.73
28	A	354	320	96.51
29	A	275	249	11.27
30	A	160	145	1.76

Atom	x (Å)	y (Å)	z (Å)
S1	0.076	-1.257	-0.103
C2	-0.857	0.237	0.019
C3	-0.146	1.348	0.019
C4	1.335	1.135	-0.151
C5	1.610	-0.327	0.233
O6	-2.182	0.073	0.070
H7	-0.588	2.326	0.066
H8	1.922	1.798	0.472
H9	1.825	-0.411	1.289
H10	1.630	1.320	-1.180
H11	2.422	-0.765	-0.325
H12	-2.620	0.906	0.037

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7653	2.6167	2.7030	1.8256	2.6255	3.6472	3.6153	2.3897	3.1963	2.4077	3.4588
C2	1.7653		1.3180	2.3739	2.5394	1.3362	2.1060	3.2189	3.0370	2.9654	3.4456	1.8860
C3	2.6167	1.3180		1.5060	2.4360	2.4021	1.0740	2.1647	2.9308	2.1440	3.3434	2.5128
C4	2.7030	2.3739	1.5060		1.5358	3.6798	2.2718	1.0833	2.1683	1.0867	2.1956	3.9658
C5	1.8256	2.5394	2.4360	1.5358		3.8163	3.4486	2.1605	1.0801	2.1699	1.0786	4.4104
O6	2.6255	1.3362	2.4021	3.6798	3.8163		2.7597	4.4696	4.2157	4.2011	4.6959	0.9420
H7	3.6472	2.1060	1.0740	2.2718	3.4486	2.7597		2.5965	3.8477	2.7358	4.3315	2.4793
H8	3.6153	3.2189	2.1647	1.0833	2.1605	4.4696	2.5965		2.3568	1.7450	2.7303	4.6492
H9	2.3897	3.0370	2.9308	2.1683	1.0801	4.2157	3.8477	2.3568		3.0211	1.7567	4.8020
H10	3.1963	2.9654	2.1440	1.0867	2.1699	4.2011	2.7358	1.7450	3.0211		2.3880	4.4405
H11	2.4077	3.4456	3.3434	2.1956	1.0786	4.6959	4.3315	2.7303	1.7567	2.3880		5.3240
H12	3.4588	1.8860	2.5128	3.9658	4.4104	0.9420	2.4793	4.6492	4.8020	4.4405	5.3240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	115.371	S1	C2	O6	114.968
S1	C5	C4	106.736	S1	C5	H9	107.892
S1	C5	H11	109.289	C2	S1	C5	89.998
C2	C3	C4	114.250	C2	C3	H7	123.079
C2	O6	H12	110.564	C3	C2	O6	129.646
C3	C4	C5	106.418	C3	C4	H8	112.418
C3	C4	H10	110.533	C4	C3	H7	122.532
C4	C5	H9	110.763	C4	C5	H11	113.074
C5	C4	H8	109.956	C5	C4	H10	110.500
H8	C4	H10	107.054	H9	C5	H11	108.937

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

using model chemistry: HF/daug-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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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	-0.808
2	C	1.588
3	C	-0.783
4	C	-0.834
5	C	-0.628
6	O	-0.892
7	H	0.786
8	H	0.223
9	H	0.491
10	H	0.310
11	H	0.530
12	H	0.016

	x	y	z	Total
	0.869	2.539	0.139	2.687
CHELPG
AIM
ESP

	x	y	z
x	10.866	0.520	0.039
y	0.520	11.355	0.107
z	0.039	0.107	7.640

<r²>	178.954
(<r²>)^1/2	13.377

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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