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	hartrees
Energy at 0K	-627.182936
Energy at 298.15K	-627.190069
Nuclear repulsion energy	288.831908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3695	3654	52.19
2	A	3114	3079	10.84
3	A	3014	2980	1.53
4	A	2995	2961	4.63
5	A	2969	2935	28.48
6	A	2957	2924	36.17
7	A	1723	1704	105.39
8	A	1409	1393	24.58
9	A	1404	1388	3.71
10	A	1385	1370	5.76
11	A	1255	1241	83.95
12	A	1206	1192	18.36
13	A	1169	1156	11.75
14	A	1115	1102	117.41
15	A	1082	1070	0.00
16	A	1059	1047	5.55
17	A	1001	990	14.66
18	A	926	915	0.22
19	A	892	882	0.31
20	A	845	836	0.77
21	A	777	768	7.21
22	A	734	726	45.04
23	A	721	713	0.85
24	A	601	594	0.43
25	A	471	466	0.27
26	A	470	464	0.10
27	A	425	420	88.99
28	A	375	370	12.57
29	A	226	223	3.87
30	A	65	64	3.34

Atom	x (Å)	y (Å)	z (Å)
S1	-1.536	-0.519	-0.000
C2	0.162	-1.175	0.000
C3	1.044	0.019	-0.000
C4	0.465	1.229	-0.000
C5	-1.017	1.242	0.000
O6	2.363	-0.273	-0.000
H7	0.349	-1.800	0.898
H8	1.038	2.169	-0.000
H9	-1.439	1.744	-0.895
H10	0.349	-1.801	-0.896
H11	-1.438	1.743	0.896
H12	2.878	0.557	0.000

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8200	2.6357	2.6566	1.8362	3.9067	2.4493	3.7215	2.4359	2.4492	2.4360	4.5427
C2	1.8200		1.4845	2.4226	2.6890	2.3786	1.1094	3.4566	3.4475	1.1094	3.4469	3.2207
C3	2.6357	1.4845		1.3414	2.3966	1.3507	2.1442	2.1500	3.1533	2.1442	3.1529	1.9105
C4	2.6566	2.4226	1.3414		1.4815	2.4206	3.1610	1.1010	2.1656	3.1613	2.1656	2.5047
C5	1.8362	2.6890	2.3966	1.4815		3.7039	3.4531	2.2537	1.1100	3.4537	1.1100	3.9541
O6	3.9067	2.3786	1.3507	2.4206	3.7039		2.6820	2.7787	4.3960	2.6817	4.3956	0.9765
H7	2.4493	1.1094	2.1442	3.1610	3.4531	2.6820		4.1270	4.3555	1.7939	3.9687	3.5710
H8	3.7215	3.4566	2.1500	1.1010	2.2537	2.7787	4.1270		2.6671	4.1273	2.6673	2.4464
H9	2.4359	3.4475	3.1533	2.1656	1.1100	4.3960	4.3555	2.6671		3.9703	1.7914	4.5653
H10	2.4492	1.1094	2.1442	3.1613	3.4537	2.6817	1.7939	4.1273	3.9703		4.3555	3.5712
H11	2.4360	3.4469	3.1529	2.1656	1.1100	4.3956	3.9687	2.6673	1.7914	4.3555		4.5648
H12	4.5427	3.2207	1.9105	2.5047	3.9541	0.9765	3.5710	2.4464	4.5653	3.5712	4.5648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.354	S1	C2	H7	111.132
S1	C2	H10	111.124	S1	C5	C4	105.908
S1	C5	H9	109.039	S1	C5	H11	109.046
C2	S1	C5	94.690	C2	C3	C4	117.931
C2	C3	O6	113.972	C3	C2	H7	110.675
C3	C2	H10	110.677	C3	C4	C5	116.117
C3	C4	H8	123.045	C3	O6	H12	109.301
C4	C3	O6	128.096	C4	C5	H9	112.585
C4	C5	H11	112.585	C5	C4	H8	120.838
H7	C2	H10	107.906	H9	C5	H11	107.597

All results from a given calculation for C₄H₆OS (2,5-dihydrothiophene-3-ol)

using model chemistry: LSDA/aug-cc-pVDZ

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	0.510
2	C	0.054
3	C	0.063
4	C	0.715
5	C	0.090
6	O	-0.478
7	H	-0.098
8	H	-0.685
9	H	-0.122
10	H	-0.098
11	H	-0.122
12	H	0.169

	x	y	z	Total
	1.800	1.759	0.002	2.517
CHELPG
AIM
ESP

	x	y	z
x	12.475	-0.509	0.005
y	-0.509	12.205	-0.003
z	0.005	-0.003	8.113

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6OS (2,5-dihydrothiophene-3-ol)

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₆OS (2,5-dihydrothiophene-3-ol)