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	hartrees
Energy at 0K	-593.597405
Energy at 298.15K
HF Energy	-592.693396
Nuclear repulsion energy	313.590982

Atom	x (Å)	y (Å)	z (Å)
S1	-1.465	-0.437	-0.260
C2	1.868	-0.316	-0.824
H3	1.189	-0.228	-1.672
H4	2.641	0.445	-0.924
H5	2.346	-1.293	-0.879
C6	-0.031	-1.160	0.629
H7	0.216	-2.122	0.185
H8	-0.291	-1.317	1.674
C9	1.122	-0.157	0.500
H10	1.824	-0.313	1.322
C11	-0.735	1.243	-0.317
H12	-1.479	1.972	-0.008
H13	-0.428	1.475	-1.334
C14	0.465	1.221	0.634
H15	0.120	1.359	1.659
H16	1.164	2.026	0.403

	S1	C2	H3	H4	H5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
S1		3.3824	3.0134	4.2521	3.9543	1.8350	2.4211	2.4270	2.7112	3.6519	1.8334	2.4230	2.4264	2.6974	3.0700	3.6633
C2	3.3824		1.0897	1.0897	1.0894	2.5360	2.6476	3.4502	1.5279	2.1465	3.0763	4.1361	2.9561	2.5406	3.4680	2.7364
H3	3.0134	1.0897		1.7668	1.7606	2.7661	2.8253	3.8171	2.1742	3.0617	2.7758	3.8382	2.3728	2.8180	3.8418	3.0643
H4	4.2521	1.0897	1.7668		1.7643	3.4832	3.7019	4.2960	2.1675	2.5077	3.5219	4.4889	3.2629	2.7863	3.7235	2.5385
H5	3.9543	1.0894	1.7606	1.7643		2.8185	2.5211	3.6708	2.1660	2.4659	4.0302	5.1045	3.9450	3.4855	4.2935	3.7501
C6	1.8350	2.5360	2.7661	3.4832	2.8185		1.0878	1.0881	1.5344	2.1543	2.6768	3.5093	3.3098	2.4325	2.7260	3.4107
H7	2.4211	2.6476	2.8253	3.7019	2.5211	1.0878		1.7667	2.1869	2.6740	3.5330	4.4358	3.9576	3.3822	3.7814	4.2608
H8	2.4270	3.4502	3.8171	4.2960	3.6708	1.0881	1.7667		2.1730	2.3678	3.2730	3.8806	4.1062	2.8452	2.7073	3.8612
C9	2.7112	1.5279	2.1742	2.1675	2.1660	1.5344	2.1869	2.1730		1.0920	2.4652	3.4003	2.9036	1.5324	2.1555	2.1858
H10	3.6519	2.1465	3.0617	2.5077	2.4659	2.1543	2.6740	2.3678	1.0920		3.4140	4.2316	3.9146	2.1618	2.4109	2.5987
C11	1.8334	3.0763	2.7758	3.5219	4.0302	2.6768	3.5330	3.2730	2.4652	3.4140		1.0867	1.0880	1.5311	2.1562	2.1761
H12	2.4230	4.1361	3.8382	4.4889	5.1045	3.5093	4.4358	3.8806	3.4003	4.2316	1.0867		1.7639	2.1816	2.3910	2.6755
H13	2.4264	2.9561	2.3728	3.2629	3.9450	3.3098	3.9576	4.1062	2.9036	3.9146	1.0880	1.7639		2.1761	3.0456	2.4196
C14	2.6974	2.5406	2.8180	2.7863	3.4855	2.4325	3.3822	2.8452	1.5324	2.1618	1.5311	2.1816	2.1761		1.0909	1.0906
H15	3.0700	3.4680	3.8418	3.7235	4.2935	2.7260	3.7814	2.7073	2.1555	2.4109	2.1562	2.3910	3.0456	1.0909		1.7642
H16	3.6633	2.7364	3.0643	2.5385	3.7501	3.4107	4.2608	3.8612	2.1858	2.5987	2.1761	2.6755	2.4196	1.0906	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	H7	109.177	S1	C6	H8	109.590
S1	C6	C9	106.816	S1	C11	H12	109.479
S1	C11	H13	109.658	S1	C11	C14	106.240
C2	C9	C6	111.817	C2	C9	H10	108.898
C2	C9	C14	112.237	H3	C2	H4	108.326
H3	C2	H5	107.790	H3	C2	C9	111.218
H4	C2	H5	108.123	H4	C2	C9	110.685
H5	C2	C9	110.584	C6	S1	C11	93.722
C6	C9	H10	109.060	C6	C9	C14	104.961
H7	C6	H8	108.576	H7	C6	C9	111.892
H8	C6	C9	110.755	C9	C14	C11	107.161
C9	C14	H15	109.351	C9	C14	H16	111.775
H10	C9	C14	109.779	C11	C14	H15	109.496
C11	C14	H16	111.090	H12	C11	H13	108.413
H12	C11	C14	111.772	H13	C11	C14	111.248
H15	C14	H16	107.948

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-3-methyl-)

using model chemistry: MP3/6-31+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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All results from a given calculation for C5H10S (Thiophene, tetrahydro-3-methyl-)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-3-methyl-)