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	hartrees
Energy at 0K	-629.270655
Energy at 298.15K	-629.277837
HF Energy	-629.270655
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3656	3585	16.71
2	A	3183	3121	14.16
3	A	3153	3091	4.13
4	A	3044	2984	13.99
5	A	2996	2937	70.03
6	A	2970	2911	18.28
7	A	1618	1586	11.57
8	A	1461	1433	2.07
9	A	1392	1364	6.51
10	A	1327	1301	3.32
11	A	1304	1279	31.43
12	A	1269	1244	73.29
13	A	1212	1188	24.36
14	A	1173	1150	14.52
15	A	1111	1089	1.73
16	A	1045	1025	81.85
17	A	993	974	9.58
18	A	926	908	31.56
19	A	871	854	3.70
20	A	861	844	19.21
21	A	804	788	23.38
22	A	743	728	28.58
23	A	653	640	33.98
24	A	625	613	21.21
25	A	524	514	2.09
26	A	415	407	13.31
27	A	368	361	5.93
28	A	361	354	57.49
29	A	286	280	101.56
30	A	124	121	1.45

Atom	x (Å)	y (Å)	z (Å)
S1	-0.456	-1.261	0.212
C2	0.954	-0.023	0.410
C3	0.276	1.356	0.502
C4	-1.038	1.275	-0.235
C5	-1.504	0.028	-0.413
O6	1.812	-0.007	-0.710
H7	1.487	-0.303	1.333
H8	0.962	2.108	0.086
H9	-1.576	2.167	-0.557
H10	-2.444	-0.253	-0.886
H11	0.104	1.613	1.562
H12	2.139	-0.915	-0.844

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8871	2.7327	2.6407	1.7756	2.7504	2.4385	3.6573	3.6874	2.4850	3.2242	2.8225
C2	1.8871		1.5393	2.4642	2.5934	1.4109	1.1017	2.1548	3.4831	3.6442	2.1734	1.9423
C3	2.7327	1.5393		1.5088	2.4018	2.3845	2.2162	1.0998	2.2819	3.4508	1.1043	3.2310
C4	2.6407	2.4642	1.5088		1.3433	3.1612	3.3658	2.1909	1.0895	2.1756	2.1566	3.9067
C5	1.7756	2.5934	2.4018	1.3433		3.3297	3.4793	3.2650	2.1447	1.0885	3.0001	3.7879
O6	2.7504	1.4109	2.3845	3.1612	3.3297		2.0901	2.4138	4.0282	4.2663	3.2713	0.9743
H7	2.4385	1.1017	2.2162	3.3658	3.4793	2.0901		2.7646	4.3652	4.5138	2.3738	2.3536
H8	3.6573	2.1548	1.0998	2.1909	3.2650	2.4138	2.7646		2.6196	4.2567	1.7775	3.3741
H9	3.6874	3.4831	2.2819	1.0895	2.1447	4.0282	4.3652	2.6196		2.5913	2.7606	4.8353
H10	2.4850	3.6442	3.4508	2.1756	1.0885	4.2663	4.5138	4.2567	2.5913		3.9957	4.6304
H11	3.2242	2.1734	1.1043	2.1566	3.0001	3.2713	2.3738	1.7775	2.7606	3.9957		4.0395
H12	2.8225	1.9423	3.2310	3.9067	3.7879	0.9743	2.3536	3.3741	4.8353	4.6304	4.0395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	105.604	S1	C2	O6	112.253
S1	C2	H7	106.900	S1	C5	C4	114.774
S1	C5	H10	118.585	C2	S1	C5	90.413
C2	C3	C4	107.652	C2	C3	H8	108.393
C2	C3	H11	109.656	C2	O6	H12	107.693
C3	C2	O6	107.552	C3	C2	H7	112.912
C3	C4	C5	114.485	C3	C4	H9	122.172
C4	C3	H8	113.500	C4	C3	H11	110.061
C4	C5	H10	126.639	C5	C4	H9	123.277
O6	C2	H7	111.536	H8	C3	H11	107.534

All results from a given calculation for C₄H₆OS (2,3-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	0.093
2	C	-0.052
3	C	-0.316
4	C	-0.083
5	C	-0.294
6	O	-0.566
7	H	0.159
8	H	0.180
9	H	0.145
10	H	0.172
11	H	0.165
12	H	0.396

	x	y	z	Total
	0.428	0.427	0.516	0.795
CHELPG
AIM
ESP

	x	y	z
x	9.364	0.179	0.796
y	0.179	10.682	-0.043
z	0.796	-0.043	6.462

<r²>	171.145
(<r²>)^1/2	13.082

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

using model chemistry: B97D3/6-31G*

States and conformations

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