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	hartrees
Energy at 0K	-629.528507
Energy at 298.15K	-629.535673
HF Energy	-629.528507
Nuclear repulsion energy	287.759808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3813	3681	58.67
2	A	3238	3126	5.39
3	A	3136	3027	10.59
4	A	3070	2963	33.56
5	A	3034	2929	16.35
6	A	2996	2893	46.17
7	A	1709	1650	36.76
8	A	1494	1443	3.89
9	A	1477	1426	3.44
10	A	1364	1317	86.78
11	A	1316	1270	30.33
12	A	1291	1246	53.61
13	A	1232	1190	2.05
14	A	1193	1151	13.71
15	A	1159	1119	79.72
16	A	1147	1107	34.97
17	A	1013	978	2.77
18	A	990	956	1.19
19	A	914	882	18.31
20	A	817	789	27.47
21	A	808	780	16.22
22	A	796	769	31.04
23	A	672	648	2.82
24	A	541	523	2.49
25	A	505	487	2.27
26	A	451	435	11.29
27	A	380	367	6.91
28	A	261	252	72.73
29	A	230	222	45.10
30	A	162	156	3.72

Atom	x (Å)	y (Å)	z (Å)
S1	-1.564	-0.548	-0.079
C2	0.116	-1.122	0.080
C3	1.032	-0.156	0.022
C4	0.490	1.239	-0.195
C5	-0.990	1.186	0.216
O6	2.379	-0.388	0.000
H7	0.320	-2.179	0.164
H8	1.030	1.986	0.394
H9	-1.613	1.873	-0.352
H10	0.605	1.512	-1.251
H11	-1.098	1.407	1.278
H12	2.856	0.396	0.288

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7831	2.6278	2.7247	1.8506	3.9470	2.5037	3.6577	2.4371	3.2127	2.4252	4.5350
C2	1.7831		1.3326	2.4059	2.5633	2.3798	1.0794	3.2553	3.4857	2.9917	3.0507	3.1392
C3	2.6278	1.3326		1.5120	2.4345	1.3666	2.1494	2.1743	3.3548	2.1415	2.9255	1.9242
C4	2.7247	2.4059	1.5120		1.5362	2.5007	3.4405	1.0950	2.2019	1.0971	2.1725	2.5583
C5	1.8506	2.5633	2.4345	1.5362		3.7245	3.6114	2.1800	1.0877	2.1909	1.0905	3.9270
O6	3.9470	2.3798	1.3666	2.5007	3.7245		2.7334	2.7591	4.6013	2.8852	4.1164	0.9622
H7	2.5037	1.0794	2.1494	3.4405	3.6114	2.7334		4.2316	4.5191	3.9631	4.0140	3.6163
H8	3.6577	3.2553	2.1743	1.0950	2.1800	2.7591	4.2316		2.7491	1.7649	2.3762	2.4239
H9	2.4371	3.4857	3.3548	2.2019	1.0877	4.6013	4.5191	2.7491		2.4199	1.7723	4.7505
H10	3.2127	2.9917	2.1415	1.0971	2.1909	2.8852	3.9631	1.7649	2.4199		3.0509	2.9473
H11	2.4252	3.0507	2.9255	2.1725	1.0905	4.1164	4.0140	2.3762	1.7723	3.0509		4.2000
H12	4.5350	3.1392	1.9242	2.5583	3.9270	0.9622	3.6163	2.4239	4.7505	2.9473	4.2000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	114.227	S1	C2	H7	119.996
S1	C5	C4	106.757	S1	C5	H9	109.314
S1	C5	H11	108.304	C2	S1	C5	89.710
C2	C3	C4	115.367	C2	C3	O6	123.681
C3	C2	H7	125.705	C3	C4	C5	106.005
C3	C4	H8	112.043	C3	C4	H10	109.299
C3	O6	H12	110.220	C4	C3	C5	37.340
C4	C5	H9	112.993	C4	C5	H11	110.448
C5	C4	H8	110.779	C5	C4	H10	111.520
H8	C4	H10	107.247	H9	C5	H11	108.906

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

using model chemistry: B3LYP/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	0.011
2	C	-0.181
3	C	0.010
4	C	-0.239
5	C	-0.326
6	O	-0.294
7	H	0.170
8	H	0.122
9	H	0.152
10	H	0.140
11	H	0.157
12	H	0.276

	x	y	z	Total
	1.209	2.787	0.537	3.085
CHELPG
AIM
ESP

	x	y	z
x	11.735	1.003	0.111
y	1.003	10.514	0.021
z	0.111	0.021	6.808

<r²>	190.790
(<r²>)^1/2	13.813

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

using model chemistry: B3LYP/TZVP

States and conformations

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