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	hartrees
Energy at 0K	-593.526820
Energy at 298.15K
HF Energy	-592.680337
Nuclear repulsion energy	311.381557

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.513	0.000
C2	0.067	-1.725	0.000
C3	0.386	-0.942	1.279
C4	0.386	-0.942	-1.279
C5	-0.388	0.375	1.369
C6	-0.388	0.375	-1.369
H7	0.627	-2.671	0.000
H8	-1.001	-1.996	0.000
H9	-1.470	0.181	1.383
H10	-1.470	0.181	-1.383
H11	0.143	-1.557	2.157
H12	0.143	-1.557	-2.157
H13	1.463	-0.728	1.321
H14	1.463	-0.728	-1.321
H15	-0.138	0.911	-2.292
H16	-0.138	0.911	2.292

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2392	2.7945	2.7945	1.8220	1.8220	4.2306	3.6490	2.4182	2.4182	3.7554	3.7554	2.9850	2.9850	2.3734	2.3734
C2	3.2392		1.5332	1.5332	2.5476	2.5476	1.0989	1.1021	2.8122	2.8122	2.1654	2.1654	2.1657	2.1657	3.4995	3.4995
C3	2.7945	1.5332		2.5570	1.5295	3.0560	2.1640	2.1611	2.1712	3.4334	1.1003	3.4992	1.0993	2.8223	4.0564	2.1759
C4	2.7945	1.5332	2.5570		3.0560	1.5295	2.1640	2.1611	3.4334	2.1712	3.4992	1.1003	2.8223	1.0993	2.1759	4.0564
C5	1.8220	2.5476	1.5295	3.0560		2.7374	3.4897	2.8052	1.0991	2.9632	2.1533	4.0556	2.1553	3.4465	3.7080	1.0966
C6	1.8220	2.5476	3.0560	1.5295	2.7374		3.4897	2.8052	2.9632	1.0991	4.0556	2.1533	3.4465	2.1553	1.0966	3.7080
H7	4.2306	1.0989	2.1640	2.1640	3.4897	3.4897		1.7630	3.8004	3.8004	2.4757	2.4757	2.4937	2.4937	4.3208	4.3208
H8	3.6490	1.1021	2.1611	2.1611	2.8052	2.8052	1.7630		2.6213	2.6213	2.4813	2.4813	3.0705	3.0705	3.8013	3.8013
H9	2.4182	2.8122	2.1712	3.4334	1.0991	2.9632	3.8004	2.6213		2.7664	2.4944	4.2613	3.0713	4.0918	3.9764	1.7698
H10	2.4182	2.8122	3.4334	2.1712	2.9632	1.0991	3.8004	2.6213	2.7664		4.2613	2.4944	4.0918	3.0713	1.7698	3.9764
H11	3.7554	2.1654	1.1003	3.4992	2.1533	4.0556	2.4757	2.4813	2.4944	4.2613		4.3150	1.7693	3.8122	5.0960	2.4883
H12	3.7554	2.1654	3.4992	1.1003	4.0556	2.1533	2.4757	2.4813	4.2613	2.4944	4.3150		3.8122	1.7693	2.4883	5.0960
H13	2.9850	2.1657	1.0993	2.8223	2.1553	3.4465	2.4937	3.0705	3.0713	4.0918	1.7693	3.8122		2.6424	4.2785	2.4888
H14	2.9850	2.1657	2.8223	1.0993	3.4465	2.1553	2.4937	3.0705	4.0918	3.0713	3.8122	1.7693	2.6424		2.4888	4.2785
H15	2.3734	3.4995	4.0564	2.1759	3.7080	1.0966	4.3208	3.8013	3.9764	1.7698	5.0960	2.4883	4.2785	2.4888		4.5834
H16	2.3734	3.4995	2.1759	4.0564	1.0966	3.7080	4.3208	3.8013	1.7698	3.9764	2.4883	5.0960	2.4888	4.2785	4.5834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.691	S1	C5	H9	109.237
S1	C5	H16	106.136	S1	C6	C4	112.691
S1	C6	H10	109.237	S1	C6	H15	106.136
C2	C3	C5	112.574	C2	C3	H11	109.522
C2	C3	H13	109.609	C2	C4	C6	112.574
C2	C4	H12	109.522	C2	C4	H14	109.609
C3	C2	C4	113.005	C3	C2	H7	109.494
C3	C2	H8	109.094	C3	C5	H9	110.309
C3	C5	H16	110.832	C4	C2	H7	109.494
C4	C2	H8	109.094	C4	C6	H10	110.309
C4	C6	H15	110.832	C5	S1	C6	97.387
C5	C3	H11	108.833	C5	C3	H13	109.048
C6	C4	H12	108.833	C6	C4	H14	109.048
H7	C2	H8	106.447	H9	C5	H16	107.421
H10	C6	H15	107.421	H11	C3	H13	107.102
H12	C4	H14	107.102

All results from a given calculation for C₅H₁₀S (2H-Thiopyran, tetrahydro-)

using model chemistry: QCISD/6-31G*

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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All results from a given calculation for C5H10S (2H-Thiopyran, tetrahydro-)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀S (2H-Thiopyran, tetrahydro-)