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	hartrees
Energy at 0K	-629.440912
Energy at 298.15K	-629.448036
Nuclear repulsion energy	287.360197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3826	3689	59.73
2	A	3251	3134	6.11
3	A	3145	3032	9.73
4	A	3074	2964	35.64
5	A	3044	2935	15.01
6	A	3003	2895	50.59
7	A	1712	1651	43.30
8	A	1495	1442	3.34
9	A	1477	1424	3.15
10	A	1367	1318	97.37
11	A	1314	1266	22.83
12	A	1286	1240	55.83
13	A	1233	1189	2.79
14	A	1187	1144	8.19
15	A	1163	1121	99.33
16	A	1143	1102	19.54
17	A	1013	977	2.74
18	A	990	954	1.15
19	A	915	882	20.51
20	A	820	791	33.11
21	A	811	782	6.82
22	A	792	764	33.30
23	A	674	650	2.76
24	A	540	521	2.63
25	A	503	485	2.06
26	A	446	430	11.22
27	A	378	365	6.88
28	A	256	247	60.82
29	A	228	220	59.75
30	A	160	154	3.95

Atom	x (Å)	y (Å)	z (Å)
S1	-1.564	-0.550	-0.080
C2	0.114	-1.125	0.079
C3	1.032	-0.151	0.021
C4	0.488	1.243	-0.199
C5	-0.990	1.189	0.221
O6	2.383	-0.392	0.004
H7	0.317	-2.184	0.164
H8	1.029	2.000	0.384
H9	-1.623	1.878	-0.342
H10	0.595	1.512	-1.261
H11	-1.095	1.397	1.290
H12	2.861	0.402	0.276

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7803	2.6281	2.7271	1.8559	3.9510	2.5037	3.6664	2.4428	3.2104	2.4263	4.5398
C2	1.7803		1.3394	2.4129	2.5678	2.3861	1.0823	3.2708	3.4941	2.9969	3.0475	3.1492
C3	2.6281	1.3394		1.5125	2.4344	1.3725	2.1597	2.1822	3.3611	2.1453	2.9211	1.9278
C4	2.7271	2.4129	1.5125		1.5376	2.5108	3.4504	1.0984	2.2088	1.1011	2.1787	2.5617
C5	1.8559	2.5678	2.4344	1.5376		3.7318	3.6186	2.1823	1.0910	2.1937	1.0940	3.9310
O6	3.9510	2.3861	1.3725	2.5108	3.7318		2.7399	2.7750	4.6171	2.9025	4.1174	0.9658
H7	2.5037	1.0823	2.1597	3.4504	3.6186	2.7399		4.2507	4.5300	3.9713	4.0114	3.6295
H8	3.6664	3.2708	2.1822	1.0984	2.1823	2.7750	4.2507		2.7518	1.7700	2.3869	2.4333
H9	2.4428	3.4941	3.3611	2.2088	1.0910	4.6171	4.5300	2.7518		2.4283	1.7803	4.7603
H10	3.2104	2.9969	2.1453	1.1011	2.1937	2.9025	3.9713	1.7700	2.4283		3.0620	2.9548
H11	2.4263	3.0475	2.9211	2.1787	1.0940	4.1174	4.0114	2.3869	1.7803	3.0620		4.2032
H12	4.5398	3.1492	1.9278	2.5617	3.9310	0.9658	3.6295	2.4333	4.7603	2.9548	4.2032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	114.043	S1	C2	H7	120.017
S1	C5	C4	106.583	S1	C5	H9	109.209
S1	C5	H11	107.869	C2	S1	C5	89.823
C2	C3	C4	115.440	C2	C3	O6	123.240
C3	C2	H7	125.871	C3	C4	C5	105.907
C3	C4	H8	112.436	C3	C4	H10	109.331
C3	O6	H12	109.838	C4	C3	C5	37.403
C4	C5	H9	113.248	C4	C5	H11	110.634
C5	C4	H8	110.654	C5	C4	H10	111.406
H8	C4	H10	107.164	H9	C5	H11	109.130

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

using model chemistry: B3LYP/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	0.029
2	C	-0.056
3	C	0.023
4	C	-0.193
5	C	-0.480
6	O	-0.508
7	H	0.162
8	H	0.140
9	H	0.177
10	H	0.172
11	H	0.190
12	H	0.345

	x	y	z	Total
	1.222	2.867	0.578	3.170
CHELPG
AIM
ESP

	x	y	z
x	12.152	1.084	0.056
y	1.084	10.563	-0.106
z	0.056	-0.106	7.665

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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