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	hartrees
Energy at 0K	-52.220282
Energy at 298.15K	-52.227406
Nuclear repulsion energy	120.808064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3870	3704	60.07
2	A	3259	3120	6.83
3	A	3177	3041	20.58
4	A	3110	2977	50.52
5	A	3096	2964	9.45
6	A	3050	2919	48.70
7	A	1738	1663	45.86
8	A	1483	1419	6.75
9	A	1461	1398	2.85
10	A	1394	1334	152.03
11	A	1311	1255	35.72
12	A	1287	1232	45.49
13	A	1240	1187	0.32
14	A	1188	1137	8.63
15	A	1151	1102	88.06
16	A	1130	1081	5.23
17	A	1014	971	1.06
18	A	990	948	4.08
19	A	920	881	28.33
20	A	831	795	27.54
21	A	817	782	1.47
22	A	792	758	40.88
23	A	698	668	1.98
24	A	533	511	3.32
25	A	488	467	3.97
26	A	440	421	16.02
27	A	373	357	8.55
28	A	268	256	93.56
29	A	234	224	24.05
30	A	175	167	7.45

Atom	x (Å)	y (Å)	z (Å)
S1	-1.569	-0.535	-0.091
C2	0.099	-1.136	0.082
C3	1.041	-0.153	0.023
C4	0.482	1.240	-0.235
C5	-0.973	1.175	0.262
O6	2.393	-0.393	0.018
H7	0.297	-2.203	0.172
H8	1.041	2.031	0.296
H9	-1.637	1.896	-0.236
H10	0.530	1.461	-1.318
H11	-1.016	1.333	1.351
H12	2.850	0.428	0.251

	S1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12
S1		1.7812	2.6399	2.7161	1.8456	3.9661	2.5164	3.6803	2.4367	3.1453	2.4238	4.5355
C2	1.7812		1.3625	2.4271	2.5543	2.4121	1.0896	3.3105	3.5081	2.9808	2.9907	3.1688
C3	2.6399	1.3625		1.5227	2.4244	1.3737	2.1867	2.2006	3.3814	2.1590	2.8630	1.9138
C4	2.7161	2.4271	1.5227		1.5393	2.5268	3.4724	1.1047	2.2179	1.1056	2.1833	2.5502
C5	1.8456	2.5543	2.4244	1.5393		3.7222	3.6109	2.1884	1.0990	2.1996	1.1007	3.8957
O6	3.9661	2.4121	1.3737	2.5268	3.7222		2.7743	2.7898	4.6418	2.9480	4.0465	0.9682
H7	2.5164	1.0896	2.1867	3.4724	3.6109	2.7743		4.3010	4.5510	3.9622	3.9515	3.6676
H8	3.6803	3.3105	2.2006	1.1047	2.1884	2.7898	4.3010		2.7331	1.7860	2.4142	2.4175
H9	2.4367	3.5081	3.3814	2.2179	1.0990	4.6418	4.5510	2.7331		2.4607	1.7951	4.7458
H10	3.1453	2.9808	2.1590	1.1056	2.1996	2.9480	3.9622	1.7860	2.4607		3.0866	2.9845
H11	2.4238	2.9907	2.8630	2.1833	1.1007	4.0465	3.9515	2.4142	1.7951	3.0866		4.1195
H12	4.5355	3.1688	1.9138	2.5502	3.8957	0.9682	3.6676	2.4175	4.7458	2.9845	4.1195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	113.562	S1	C2	H7	120.536
S1	C5	C4	106.373	S1	C5	H9	109.040
S1	C5	H11	108.021	C2	S1	C5	89.524
C2	C3	C4	114.426	C2	C3	O6	123.661
C3	C2	H7	125.829	C3	C4	C5	104.701
C3	C4	H8	112.793	C3	C4	H10	109.432
C3	O6	H12	108.361	C4	C3	C5	37.888
C4	C5	H9	113.362	C4	C5	H11	110.486
C5	C4	H8	110.651	C5	C4	H10	111.484
H8	C4	H10	107.815	H9	C5	H11	109.381

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

using model chemistry: B1B95/CEP-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	-0.083
2	C	-0.423
3	C	-0.083
4	C	-0.077
5	C	-0.412
6	O	-0.312
7	H	0.318
8	H	0.129
9	H	0.194
10	H	0.167
11	H	0.180
12	H	0.402

	x	y	z	Total
	1.397	2.950	0.485	3.300
CHELPG
AIM
ESP

	x	y	z
x	11.171	1.026	0.171
y	1.026	9.565	0.145
z	0.171	0.145	5.470

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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