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	hartrees
Energy at 0K	-629.272486
Energy at 298.15K	-629.279635
HF Energy	-629.272486
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3650	3578	27.36
2	A	3143	3081	15.79
3	A	3094	3034	17.82
4	A	3028	2968	53.97
5	A	3010	2951	15.49
6	A	2938	2881	68.79
7	A	1657	1625	136.86
8	A	1494	1464	1.98
9	A	1475	1446	1.93
10	A	1373	1346	15.82
11	A	1320	1295	25.49
12	A	1282	1256	4.90
13	A	1250	1225	17.63
14	A	1174	1151	2.29
15	A	1142	1119	1.54
16	A	1122	1100	194.30
17	A	1027	1007	14.31
18	A	988	969	16.95
19	A	911	893	11.69
20	A	858	841	2.21
21	A	677	664	25.66
22	A	667	654	21.73
23	A	663	650	15.10
24	A	609	597	8.91
25	A	516	505	1.39
26	A	461	452	2.69
27	A	354	347	9.94
28	A	344	338	94.55
29	A	245	240	7.55
30	A	154	151	2.45

Atom	x (Å)	y (Å)	z (Å)
S1	0.057	-1.277	-0.113
C2	-0.858	0.252	0.020
C3	-0.112	1.377	0.026
C4	1.364	1.123	-0.173
C5	1.612	-0.339	0.263
O6	-2.210	0.094	0.080
H7	-0.538	2.378	0.083
H8	1.998	1.800	0.420
H9	1.785	-0.399	1.346
H10	1.650	1.258	-1.233
H11	2.449	-0.812	-0.264
H12	-2.611	0.979	-0.001

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7866	2.6629	2.7336	1.8554	2.6562	3.7090	3.6775	2.4268	3.1973	2.4415	3.4961
C2	1.7866		1.3496	2.3937	2.5509	1.3626	2.1514	3.2728	3.0278	2.9787	3.4849	1.8988
C3	2.6629	1.3496		1.5104	2.4434	2.4593	1.0903	2.1875	2.9147	2.1690	3.3811	2.5311
C4	2.7336	2.3937	1.5104		1.5453	3.7271	2.2933	1.1012	2.1916	1.1065	2.2204	3.9813
C5	1.8554	2.5509	2.4434	1.5453		3.8507	3.4698	2.1791	1.0986	2.1888	1.0962	4.4322
O6	2.6562	1.3626	2.4593	3.7271	3.8507		2.8304	4.5530	4.2198	4.2401	4.7583	0.9751
H7	3.7090	2.1514	1.0903	2.2933	3.4698	2.8304		2.6230	3.8357	2.7883	4.3843	2.5025
H8	3.6775	3.2728	2.1875	1.1012	2.1791	4.5530	2.6230		2.3962	1.7741	2.7378	4.7006
H9	2.4268	3.0278	2.9147	2.1916	1.0986	4.2198	3.8357	2.3962		3.0692	1.7895	4.8006
H10	3.1973	2.9787	2.1690	1.1065	2.1888	4.2401	2.7883	1.7741	3.0692		2.4218	4.4449
H11	2.4415	3.4849	3.3811	2.2204	1.0962	4.7583	4.3843	2.7378	1.7895	2.4218		5.3743
H12	3.4961	1.8988	2.5311	3.9813	4.4322	0.9751	2.5025	4.7006	4.8006	4.4449	5.3743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	115.395	S1	C2	O6	114.487
S1	C5	C4	106.638	S1	C5	H9	107.847
S1	C5	H11	109.289	C2	S1	C5	89.203
C2	C3	C4	113.418	C2	C3	H7	123.364
C2	O6	H12	107.570	C3	C2	O6	130.112
C3	C4	C5	106.149	C3	C4	H8	112.949
C3	C4	H10	110.995	C4	C3	H7	122.982
C4	C5	H9	110.483	C4	C5	H11	113.347
C5	C4	H8	109.769	C5	C4	H10	110.072
H8	C4	H10	106.926	H9	C5	H11	109.070

All results from a given calculation for C₄H₆OS (4,5-dihydrothiophene-2-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	0.130
2	C	0.145
3	C	-0.174
4	C	-0.302
5	C	-0.431
6	O	-0.581
7	H	0.126
8	H	0.153
9	H	0.188
10	H	0.157
11	H	0.179
12	H	0.408

	x	y	z	Total
	0.608	2.428	0.114	2.506
CHELPG
AIM
ESP

	x	y	z
x	10.372	0.362	-0.008
y	0.362	10.348	0.150
z	-0.008	0.150	5.668

<r²>	181.805
(<r²>)^1/2	13.484

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

using model chemistry: B97D3/6-31G*

States and conformations

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