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	hartrees
Energy at 0K	-593.598632
Energy at 298.15K
HF Energy	-592.695410
Nuclear repulsion energy	311.330684

Atom	x (Å)	y (Å)	z (Å)
C1	-2.264	0.133	0.214
H2	-2.198	0.017	1.295
H3	-2.828	1.040	-0.007
H4	-2.818	-0.714	-0.186
S5	0.115	-1.294	-0.070
C6	1.660	-0.374	0.287
H7	2.491	-0.841	-0.235
H8	1.862	-0.406	1.356
C9	-0.875	0.225	-0.400
H10	-0.968	0.332	-1.481
C11	1.423	1.066	-0.178
H12	1.584	1.136	-1.255
H13	2.113	1.754	0.309
C14	-0.035	1.384	0.142
H15	-0.358	2.331	-0.293
H16	-0.169	1.450	1.224

	C1	H2	H3	H4	S5	C6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
C1		1.0887	1.0905	1.0887	2.7888	3.9574	4.8744	4.3150	1.5221	2.1433	3.8234	4.2394	4.6686	2.5573	2.9533	2.6724
H2	1.0887		1.7714	1.7647	2.9886	4.0062	5.0058	4.0821	2.1600	3.0522	4.0468	4.6960	4.7505	2.8059	3.3554	2.4839
H3	1.0905	1.7714		1.7634	3.7563	4.7143	5.6459	5.0933	2.1524	2.4761	4.2541	4.5858	5.0019	2.8177	2.8014	2.9582
H4	1.0887	1.7647	1.7634		2.9922	4.5160	5.3107	4.9375	2.1695	2.4891	4.5995	4.8934	5.5367	3.5011	3.9162	3.6998
S5	2.7888	2.9886	3.7563	2.9922		1.8334	2.4241	2.4241	1.8426	2.4098	2.7000	3.0764	3.6644	2.6908	3.6621	3.0470
C6	3.9574	4.0062	4.7143	4.5160	1.8334		1.0868	1.0882	2.6933	3.2450	1.5313	2.1592	2.1761	2.4465	3.4240	2.7478
H7	4.8744	5.0058	5.6459	5.3107	2.4241	1.0868		1.7653	3.5339	3.8589	2.1861	2.4020	2.6788	3.3875	4.2636	3.8019
H8	4.3150	4.0821	5.0933	4.9375	2.4241	1.0882	1.7653		3.3119	4.0744	2.1703	3.0443	2.4131	2.8767	3.8904	2.7542
C9	1.5221	2.1600	2.1524	2.1695	1.8426	2.6933	3.5339	3.3119		1.0904	2.4563	2.7576	3.4300	1.5303	2.1705	2.1527
H10	2.1433	3.0522	2.4761	2.4891	2.4098	3.2450	3.8589	4.0744	1.0904		2.8197	2.6849	3.8363	2.1473	2.4031	3.0338
C11	3.8234	4.0468	4.2541	4.5995	2.7000	1.5313	2.1861	2.1703	2.4563	2.8197		1.0909	1.0899	1.5265	2.1875	2.1564
H12	4.2394	4.6960	4.5858	4.8934	3.0764	2.1592	2.4020	3.0443	2.7576	2.6849	1.0909		1.7631	2.1530	2.4745	3.0528
H13	4.6686	4.7505	5.0019	5.5367	3.6644	2.1761	2.6788	2.4131	3.4300	3.8363	1.0899	1.7631		2.1860	2.6076	2.4776
C14	2.5573	2.8059	2.8177	3.5011	2.6908	2.4465	3.3875	2.8767	1.5303	2.1473	1.5265	2.1530	2.1860		1.0907	1.0923
H15	2.9533	3.3554	2.8014	3.9162	3.6621	3.4240	4.2636	3.8904	2.1705	2.4031	2.1875	2.4745	2.6076	1.0907		1.7651
H16	2.6724	2.4839	2.9582	3.6998	3.0470	2.7478	3.8019	2.7542	2.1527	3.0338	2.1564	3.0528	2.4776	1.0923	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	S5	111.603	C1	C9	H10	109.130
C1	C9	C14	113.814	H2	C1	H3	108.751
H2	C1	H4	108.276	H2	C1	C9	110.547
H3	C1	H4	108.033	H3	C1	C9	109.844
H4	C1	C9	111.311	S5	C6	H7	109.557
S5	C6	H8	109.481	S5	C6	C11	106.384
S5	C9	H10	107.713	S5	C9	C14	105.464
C6	S5	C9	94.223	C6	C11	H12	109.715
C6	C11	H13	111.115	C6	C11	C14	106.280
H7	C6	H8	108.509	H7	C6	C11	112.117
H8	C6	C11	110.756	C9	C14	C11	106.944
C9	C14	H15	110.695	C9	C14	H16	109.194
H10	C9	C14	108.889	C11	C14	H15	112.326
C11	C14	H16	109.745	H12	C11	H13	107.896
H12	C11	C14	109.563	H13	C11	C14	112.258
H15	C14	H16	107.909

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-2-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-2-methyl-)

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

States and conformations

All results from a given calculation for C₅H₁₀S (Thiophene, tetrahydro-2-methyl-)