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	hartrees
Energy at 0K	-626.182382
Energy at 298.15K	-626.189609
Nuclear repulsion energy	288.555692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3488	3366	6.57
2	A	3271	3156	4.29
3	A	3212	3099	1.95
4	A	3115	3005	5.24
5	A	3084	2975	45.61
6	A	3051	2944	8.77
7	A	1664	1605	8.83
8	A	1512	1459	5.41
9	A	1417	1367	4.92
10	A	1350	1302	8.29
11	A	1344	1297	10.07
12	A	1296	1250	94.83
13	A	1259	1215	1.46
14	A	1199	1157	15.74
15	A	1158	1118	0.88
16	A	1043	1007	77.17
17	A	1000	965	14.89
18	A	961	927	1.01
19	A	923	890	44.12
20	A	870	840	32.75
21	A	819	790	23.82
22	A	713	688	32.96
23	A	700	675	55.05
24	A	601	580	16.53
25	A	500	482	7.50
26	A	413	398	14.21
27	A	366	353	6.27
28	A	362	349	116.82
29	A	281	272	76.28
30	A	115	111	1.82

Atom	x (Å)	y (Å)	z (Å)
S1	-0.575	-1.265	0.207
C2	0.976	-0.090	0.430
C3	0.394	1.330	0.528
C4	-0.924	1.362	-0.224
C5	-1.514	0.187	-0.430
O6	1.814	-0.115	-0.727
H7	1.462	-0.430	1.349
H8	1.134	2.011	0.098
H9	-1.358	2.304	-0.536
H10	-2.460	0.007	-0.916
H11	0.232	1.595	1.582
H12	2.078	-1.057	-0.910

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.9582	2.7883	2.6850	1.8431	2.8110	2.4796	3.6971	3.7292	2.5370	3.2742	2.8860
C2	1.9582		1.5382	2.4796	2.6486	1.4287	1.0935	2.1337	3.4808	3.6919	2.1725	1.9857
C3	2.7883	1.5382		1.5180	2.4209	2.3835	2.2160	1.0947	2.2695	3.4612	1.0980	3.2558
C4	2.6850	2.4796	1.5180		1.3299	3.1517	3.3731	2.1826	1.0834	2.1615	2.1570	3.9157
C5	1.8431	2.6486	2.4209	1.3299		3.3548	3.5209	3.2584	2.1253	1.0794	3.0123	3.8313
O6	2.8110	1.4287	2.3835	3.1517	3.3548		2.1291	2.3800	3.9943	4.2802	3.2795	0.9946
H7	2.4796	1.0935	2.2160	3.3731	3.5209	2.1291		2.7626	4.3565	4.5501	2.3801	2.4241
H8	3.6971	2.1337	1.0947	2.1826	3.2584	2.3800	2.7626		2.5884	4.2384	1.7855	3.3642
H9	3.7292	3.4808	2.2695	1.0834	2.1253	3.9943	4.3565	2.5884		2.5760	2.7413	4.8212
H10	2.5370	3.6919	3.4612	2.1615	1.0794	4.2802	4.5501	4.2384	2.5760		4.0011	4.6612
H11	3.2742	2.1725	1.0980	2.1570	3.0123	3.2795	2.3801	1.7855	2.7413	4.0011		4.0797
H12	2.8860	1.9857	3.2558	3.9157	3.8313	0.9946	2.4241	3.3642	4.8212	4.6612	4.0797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.147	S1	C2	O6	111.226
S1	C2	H7	105.130	S1	C5	C4	114.633
S1	C5	H10	118.102	C2	S1	C5	88.280
C2	C3	C4	108.451	C2	C3	H8	107.068
C2	C3	H11	109.874	C2	O6	H12	108.732
C3	C2	O6	106.850	C3	C2	H7	113.637
C3	C4	C5	116.278	C3	C4	H9	120.563
C4	C3	H8	112.296	C4	C3	H11	110.049
C4	C5	H10	127.265	C5	C4	H9	123.124
O6	C2	H7	114.509	H8	C3	H11	109.043

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

using model chemistry: B3LYP/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	0.263
2	C	-0.159
3	C	-0.423
4	C	-0.118
5	C	-0.484
6	O	-0.531
7	H	0.217
8	H	0.239
9	H	0.200
10	H	0.223
11	H	0.218
12	H	0.354

	x	y	z	Total
	0.648	0.662	0.529	1.067
CHELPG
AIM
ESP

	x	y	z
x	8.764	0.414	0.856
y	0.414	9.922	-0.098
z	0.856	-0.098	5.575

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/3-21G

States and conformations

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