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	hartrees
Energy at 0K	-629.275347
Energy at 298.15K	-629.282433
HF Energy	-629.275347
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3655	3583	21.36
2	A	3125	3064	23.04
3	A	3037	2978	13.89
4	A	3011	2952	22.00
5	A	2999	2940	43.32
6	A	2979	2921	62.76
7	A	1708	1674	92.44
8	A	1496	1467	4.76
9	A	1491	1462	3.66
10	A	1410	1382	1.18
11	A	1268	1244	6.09
12	A	1258	1234	52.82
13	A	1216	1192	0.83
14	A	1154	1131	191.15
15	A	1132	1110	0.18
16	A	1116	1094	3.56
17	A	1010	990	13.91
18	A	962	943	0.31
19	A	893	875	2.02
20	A	876	859	0.15
21	A	752	737	10.64
22	A	734	720	45.00
23	A	696	682	1.70
24	A	585	574	0.17
25	A	472	462	4.01
26	A	470	461	0.46
27	A	407	399	101.54
28	A	373	366	11.24
29	A	220	216	4.42
30	A	76	75	3.72

Atom	x (Å)	y (Å)	z (Å)
S1	1.562	-0.520	0.000
C2	-0.158	-1.187	0.000
C3	-1.059	0.021	-0.000
C4	-0.483	1.236	-0.000
C5	1.018	1.261	0.000
O6	-2.394	-0.287	-0.000
H7	-0.335	-1.810	-0.889
H8	-1.047	2.171	-0.000
H9	1.432	1.763	0.889
H10	-0.335	-1.810	0.890
H11	1.432	1.763	-0.889
H12	-2.897	0.548	-0.001

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8452	2.6772	2.6962	1.8631	3.9632	2.4606	3.7488	2.4540	2.4606	2.4540	4.5859
C2	1.8452		1.5066	2.4444	2.7158	2.4099	1.1004	3.4736	3.4670	1.1005	3.4671	3.2420
C3	2.6772	1.5066		1.3452	2.4195	1.3693	2.1604	2.1508	3.1676	2.1604	3.1676	1.9119
C4	2.6962	2.4444	1.3452		1.5011	2.4433	3.1767	1.0920	2.1762	3.1767	2.1762	2.5102
C5	1.8631	2.7158	2.4195	1.5011		3.7463	3.4719	2.2561	1.1018	3.4718	1.1018	3.9794
O6	3.9632	2.4099	1.3693	2.4433	3.7463		2.7112	2.8030	4.4304	2.7113	4.4304	0.9747
H7	2.4606	1.1004	2.1604	3.1767	3.4719	2.7112		4.1412	4.3649	1.7792	3.9860	3.5939
H8	3.7488	3.4736	2.1508	1.0920	2.2561	2.8030	4.1412		2.6647	4.1411	2.6647	2.4617
H9	2.4540	3.4670	3.1676	2.1762	1.1018	4.4304	4.3649	2.6647		3.9859	1.7785	4.5835
H10	2.4606	1.1005	2.1604	3.1767	3.4718	2.7113	1.7792	4.1411	3.9859		4.3649	3.5940
H11	2.4540	3.4671	3.1676	2.1762	1.1018	4.4304	3.9860	2.6647	1.7785	4.3649		4.5835
H12	4.5859	3.2420	1.9119	2.5102	3.9794	0.9747	3.5939	2.4617	4.5835	3.5940	4.5835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.612	S1	C2	H7	110.904
S1	C2	H10	110.906	S1	C5	C4	106.125
S1	C5	H9	109.188	S1	C5	H11	109.185
C2	S1	C5	94.284	C2	C3	C4	117.820
C2	C3	O6	113.784	C3	C2	H7	110.840
C3	C2	H10	110.838	C3	C4	C5	116.159
C3	C4	H8	123.587	C3	O6	H12	108.256
C4	C3	O6	128.396	C4	C5	H9	112.386
C4	C5	H11	112.388	C5	C4	H8	120.254
H7	C2	H10	107.775	H9	C5	H11	107.511

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

using model chemistry: B97D3/6-31G*

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	0.085
2	C	-0.473
3	C	0.334
4	C	-0.179
5	C	-0.458
6	O	-0.595
7	H	0.194
8	H	0.129
9	H	0.182
10	H	0.194
11	H	0.182
12	H	0.406

	x	y	z	Total
	-2.016	1.837	-0.001	2.727
CHELPG
AIM
ESP

	x	y	z
x	10.287	0.571	0.001
y	0.571	10.227	-0.000
z	0.001	-0.000	5.490

<r²>	192.300
(<r²>)^1/2	13.867

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

using model chemistry: B97D3/6-31G*

States and conformations

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