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	hartrees
Energy at 0K	-628.188321
Energy at 298.15K	-628.195707
Nuclear repulsion energy	292.283999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3840	3612	59.02
2	A	3274	3080	7.41
3	A	3222	3030	9.55
4	A	3169	2981	23.82
5	A	3141	2955	17.39
6	A	3086	2903	45.13
7	A	1685	1584	124.67
8	A	1534	1443	0.31
9	A	1512	1422	3.62
10	A	1394	1312	8.79
11	A	1366	1285	16.72
12	A	1330	1251	12.32
13	A	1282	1206	24.54
14	A	1209	1137	4.94
15	A	1175	1105	0.20
16	A	1148	1080	196.65
17	A	1067	1004	14.01
18	A	1033	972	21.26
19	A	957	900	13.78
20	A	900	846	1.70
21	A	721	679	2.31
22	A	708	666	52.67
23	A	700	658	12.44
24	A	634	597	5.19
25	A	517	487	10.14
26	A	479	451	3.43
27	A	367	345	9.04
28	A	323	304	93.63
29	A	267	251	11.96
30	A	181	170	3.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.063	-1.262	-0.125
C2	-0.844	0.247	0.019
C3	-0.104	1.375	0.029
C4	1.359	1.102	-0.193
C5	1.581	-0.334	0.296
O6	-2.198	0.090	0.090
H7	-0.529	2.368	0.091
H8	2.005	1.789	0.356
H9	1.707	-0.350	1.379
H10	1.615	1.183	-1.257
H11	2.437	-0.813	-0.175
H12	-2.612	0.960	-0.015

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7666	2.6467	2.6972	1.8281	2.6443	3.6847	3.6488	2.4077	3.1090	2.4163	3.4794
C2	1.7666		1.3487	2.3728	2.5086	1.3655	2.1457	3.2572	2.9519	2.9238	3.4534	1.9065
C3	2.6467	1.3487		1.5051	2.4146	2.4573	1.0822	2.1744	2.8424	2.1552	3.3596	2.5417
C4	2.6972	2.3728	1.5051		1.5333	3.7096	2.2910	1.0914	2.1687	1.0964	2.1980	3.9774
C5	1.8281	2.5086	2.4146	1.5333		3.8086	3.4343	2.1661	1.0907	2.1706	1.0885	4.3986
O6	2.6443	1.3655	2.4573	3.7096	3.8086		2.8239	4.5416	4.1361	4.1893	4.7302	0.9685
H7	3.6847	2.1457	1.0822	2.2910	3.4343	2.8239		2.6127	3.7480	2.7961	4.3577	2.5161
H8	3.6488	3.2572	2.1744	1.0914	2.1661	4.5416	2.6127		2.3902	1.7665	2.6913	4.7051
H9	2.4077	2.9519	2.8424	2.1687	1.0907	4.1361	3.7480	2.3902		3.0504	1.7789	4.7233
H10	3.1090	2.9238	2.1552	1.0964	2.1706	4.1893	2.7961	1.7665	3.0504		2.4142	4.4109
H11	2.4163	3.4534	3.3596	2.1980	1.0885	4.7302	4.3577	2.6913	1.7789	2.4142		5.3535
H12	3.4794	1.9065	2.5417	3.9774	4.3986	0.9685	2.5161	4.7051	4.7233	4.4109	5.3535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	115.680	S1	C2	O6	114.575
S1	C5	C4	106.387	S1	C5	H9	108.496
S1	C5	H11	109.241	C2	S1	C5	88.494
C2	C3	C4	112.378	C2	C3	H7	123.565
C2	O6	H12	108.340	C3	C2	O6	129.741
C3	C4	C5	105.247	C3	C4	H8	112.773
C3	C4	H10	110.900	C4	C3	H7	123.796
C4	C5	H9	110.334	C4	C5	H11	112.830
C5	C4	H8	110.091	C5	C4	H10	110.146
H8	C4	H10	107.691	H9	C5	H11	109.425

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

using model chemistry: MP2/6-31+G**

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	0.153
2	C	-0.042
3	C	-0.141
4	C	-0.170
5	C	-0.396
6	O	-0.542
7	H	0.154
8	H	0.138
9	H	0.173
10	H	0.143
11	H	0.160
12	H	0.370

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2/6-31+G**

States and conformations

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