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	hartrees
Energy at 0K	-626.184704
Energy at 298.15K	-626.191728
Nuclear repulsion energy	282.854901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3497	3375	12.32
2	A	3298	3182	6.00
3	A	3192	3080	5.72
4	A	3121	3012	18.77
5	A	3067	2960	11.92
6	A	3034	2928	28.62
7	A	1734	1673	18.98
8	A	1535	1481	3.01
9	A	1523	1469	4.76
10	A	1361	1313	21.97
11	A	1329	1283	19.45
12	A	1300	1254	86.29
13	A	1255	1211	1.44
14	A	1217	1175	11.80
15	A	1187	1145	4.75
16	A	1139	1099	133.29
17	A	1009	974	0.88
18	A	990	955	1.17
19	A	900	868	15.39
20	A	847	817	58.80
21	A	799	771	11.71
22	A	772	745	33.06
23	A	637	615	4.15
24	A	525	506	1.96
25	A	495	478	2.00
26	A	455	439	9.27
27	A	359	347	5.95
28	A	251	242	52.06
29	A	216	209	90.52
30	A	135	131	2.61

Atom	x (Å)	y (Å)	z (Å)
S1	-1.608	-0.561	-0.078
C2	0.136	-1.135	0.081
C3	1.043	-0.160	0.012
C4	0.501	1.248	-0.206
C5	-0.979	1.237	0.226
O6	2.415	-0.404	0.003
H7	0.346	-2.186	0.181
H8	1.059	1.990	0.381
H9	-1.604	1.914	-0.354
H10	0.596	1.510	-1.268
H11	-1.083	1.428	1.294
H12	2.899	0.411	0.299

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.8429	2.6835	2.7816	1.9292	4.0270	2.5550	3.7193	2.4906	3.2508	2.4726	4.6261
C2	1.8429		1.3333	2.4272	2.6247	2.3943	1.0768	3.2718	3.5370	3.0044	3.0864	3.1732
C3	2.6835	1.3333		1.5249	2.4676	1.3928	2.1488	2.1816	3.3832	2.1519	2.9477	1.9622
C4	2.7816	2.4272	1.5249		1.5412	2.5373	3.4589	1.0983	2.2124	1.0988	2.1885	2.5897
C5	1.9292	2.6247	2.4676	1.5412		3.7765	3.6709	2.1781	1.0883	2.1880	1.0903	3.9656
O6	4.0270	2.3943	1.3928	2.5373	3.7765		2.7355	2.7774	4.6533	2.9309	4.1546	0.9930
H7	2.5550	1.0768	2.1488	3.4589	3.6709	2.7355		4.2408	4.5716	3.9779	4.0426	3.6429
H8	3.7193	3.2718	2.1816	1.0983	2.1781	2.7774	4.2408		2.7633	1.7789	2.3955	2.4261
H9	2.4906	3.5370	3.3832	2.2124	1.0883	4.6533	4.5716	2.7633		2.4165	1.7950	4.7916
H10	3.2508	3.0044	2.1519	1.0988	2.1880	2.9309	3.9779	1.7789	2.4165		3.0647	2.9943
H11	2.4726	3.0864	2.9477	2.1885	1.0903	4.1546	4.0426	2.3955	1.7950	3.0647		4.2288
H12	4.6261	3.1732	1.9622	2.5897	3.9656	0.9930	3.6429	2.4261	4.7916	2.9943	4.2288

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	114.363	S1	C2	H7	119.791
S1	C5	C4	106.006	S1	C5	H9	107.990
S1	C5	H11	106.622	C2	S1	C5	88.153
C2	C3	C4	116.090	C2	C3	O6	122.849
C3	C2	H7	125.808	C3	C4	C5	107.179
C3	C4	H8	111.505	C3	C4	H10	109.126
C3	O6	H12	109.515	C4	C3	C5	36.635
C4	C5	H9	113.450	C4	C5	H11	111.392
C5	C4	H8	110.082	C5	C4	H10	110.836
H8	C4	H10	108.128	H9	C5	H11	110.963

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

using model chemistry: B3LYP/3-21G

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	0.318
2	C	-0.527
3	C	0.335
4	C	-0.450
5	C	-0.599
6	O	-0.567
7	H	0.228
8	H	0.201
9	H	0.235
10	H	0.232
11	H	0.241
12	H	0.353

	x	y	z	Total
	1.647	3.062	0.682	3.543
CHELPG
AIM
ESP

	x	y	z
x	10.374	1.086	0.232
y	1.086	9.040	0.070
z	0.232	0.070	4.625

<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/3-21G

States and conformations

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