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	hartrees
Energy at 0K	-627.241837
Energy at 298.15K	-627.249000
HF Energy	-627.241837
Nuclear repulsion energy	290.751090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3724	3681	71.26
2	A	3173	3136	6.44
3	A	3075	3040	4.05
4	A	2993	2958	26.07
5	A	2976	2942	6.49
6	A	2916	2882	38.77
7	A	1692	1672	46.69
8	A	1407	1391	15.11
9	A	1388	1372	7.91
10	A	1349	1333	142.67
11	A	1269	1254	21.16
12	A	1236	1222	30.08
13	A	1210	1196	4.37
14	A	1150	1137	7.73
15	A	1117	1105	62.01
16	A	1100	1087	38.08
17	A	1002	990	0.53
18	A	970	958	3.48
19	A	909	898	22.39
20	A	818	809	28.76
21	A	803	794	6.64
22	A	754	745	32.48
23	A	680	672	1.79
24	A	543	537	2.56
25	A	499	493	4.03
26	A	439	434	14.63
27	A	376	372	11.34
28	A	283	280	94.50
29	A	238	235	11.76
30	A	180	178	5.14

Atom	x (Å)	y (Å)	z (Å)
S1	-1.552	-0.532	-0.084
C2	0.100	-1.117	0.087
C3	1.022	-0.158	0.024
C4	0.492	1.220	-0.201
C5	-0.964	1.174	0.226
O6	2.353	-0.392	-0.001
H7	0.295	-2.185	0.175
H8	1.045	1.974	0.383
H9	-1.595	1.875	-0.332
H10	0.597	1.483	-1.270
H11	-1.056	1.379	1.302
H12	2.830	0.406	0.278

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7615	2.6033	2.6948	1.8303	3.9093	2.4923	3.6393	2.4197	3.1762	2.4121	4.4961
C2	1.7615		1.3316	2.3877	2.5295	2.3689	1.0886	3.2460	3.4643	2.9752	3.0074	3.1318
C3	2.6033	1.3316		1.4941	2.3992	1.3525	2.1582	2.1623	3.3328	2.1329	2.8833	1.9110
C4	2.6948	2.3877	1.4941		1.5176	2.4714	3.4314	1.1029	2.1908	1.1055	2.1633	2.5222
C5	1.8303	2.5295	2.3992	1.5176		3.6753	3.5866	2.1684	1.0962	2.1841	1.0992	3.8710
O6	3.9093	2.3689	1.3525	2.4714	3.6753		2.7353	2.7310	4.5652	2.8658	4.0573	0.9703
H7	2.4923	1.0886	2.1582	3.4314	3.5866	2.7353		4.2308	4.5065	3.9540	3.9744	3.6259
H8	3.6393	3.2460	2.1623	1.1029	2.1684	2.7310	4.2308		2.7374	1.7820	2.3690	2.3782
H9	2.4197	3.4643	3.3328	2.1908	1.0962	4.5652	4.5065	2.7374		2.4165	1.7902	4.7023
H10	3.1762	2.9752	2.1329	1.1055	2.1841	2.8658	3.9540	1.7820	2.4165		3.0590	2.9227
H11	2.4121	3.0074	2.8833	2.1633	1.0992	4.0573	3.9744	2.3690	1.7902	3.0590		4.1349
H12	4.4961	3.1318	1.9110	2.5222	3.8710	0.9703	3.6259	2.3782	4.7023	2.9227	4.1349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	113.911	S1	C2	H7	120.109
S1	C5	C4	106.833	S1	C5	H9	108.950
S1	C5	H11	108.247	C2	S1	C5	89.515
C2	C3	C4	115.221	C2	C3	O6	123.902
C3	C2	H7	125.885	C3	C4	C5	105.621
C3	C4	H8	111.858	C3	C4	H10	109.355
C3	O6	H12	109.621	C4	C3	C5	37.529
C4	C5	H9	112.911	C4	C5	H11	110.503
C5	C4	H8	110.684	C5	C4	H10	111.781
H8	C4	H10	107.587	H9	C5	H11	109.259

All results from a given calculation for C₄H₆OS (4,5-dihydrothiophene-3-ol)

using model chemistry: SVWN/TZVP

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	0.064
2	C	-0.232
3	C	0.014
4	C	-0.401
5	C	-0.488
6	O	-0.266
7	H	0.212
8	H	0.178
9	H	0.211
10	H	0.197
11	H	0.220
12	H	0.291

	x	y	z	Total
	1.356	2.778	0.437	3.121
CHELPG
AIM
ESP

	x	y	z
x	12.101	0.959	0.098
y	0.959	10.702	-0.030
z	0.098	-0.030	7.143

<r²>	186.815
(<r²>)^1/2	13.668

All results from a given calculation for C4H6OS (4,5-dihydrothiophene-3-ol)

using model chemistry: SVWN/TZVP

States and conformations

All results from a given calculation for C₄H₆OS (4,5-dihydrothiophene-3-ol)