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	hartrees
Energy at 0K	-593.547171
Energy at 298.15K
HF Energy	-592.698186
Nuclear repulsion energy	312.613971

Atom	x (Å)	y (Å)	z (Å)
S1	-0.771	-1.295	0.000
C2	0.818	1.515	0.000
C3	0.147	1.002	1.274
C4	0.147	1.002	-1.274
C5	0.147	-0.520	1.360
C6	0.147	-0.520	-1.360
H7	0.809	2.608	0.000
H8	1.869	1.207	0.000
H9	1.173	-0.899	1.374
H10	1.173	-0.899	-1.374
H11	0.672	1.402	2.147
H12	0.672	1.402	-2.147
H13	-0.884	1.363	1.318
H14	-0.884	1.363	-1.318
H15	-0.344	-0.854	-2.274
H16	-0.344	-0.854	2.274

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2281	2.7830	2.7830	1.8147	1.8147	4.2106	3.6375	2.4134	2.4134	3.7376	3.7376	2.9692	2.9692	2.3558	2.3558
C2	3.2281		1.5286	1.5286	2.5372	2.5372	1.0927	1.0959	2.8000	2.8000	2.1550	2.1550	2.1581	2.1581	3.4834	3.4834
C3	2.7830	1.5286		2.5487	1.5243	3.0420	2.1540	2.1522	2.1626	3.4176	1.0942	3.4845	1.0934	2.8134	4.0349	2.1649
C4	2.7830	1.5286	2.5487		3.0420	1.5243	2.1540	2.1522	3.4176	2.1626	3.4845	1.0942	2.8134	1.0934	2.1649	4.0349
C5	1.8147	2.5372	1.5243	3.0420		2.7192	3.4737	2.7919	1.0938	2.9442	2.1424	4.0332	2.1470	3.4320	3.6822	1.0908
C6	1.8147	2.5372	3.0420	1.5243	2.7192		3.4737	2.7919	2.9442	1.0938	4.0332	2.1424	3.4320	2.1470	1.0908	3.6822
H7	4.2106	1.0927	2.1540	2.1540	3.4737	3.4737		1.7566	3.7835	3.7835	2.4660	2.4660	2.4810	2.4810	4.2995	4.2995
H8	3.6375	1.0959	2.1522	2.1522	2.7919	2.7919	1.7566		2.6088	2.6088	2.4661	2.4661	3.0568	3.0568	3.7840	3.7840
H9	2.4134	2.8000	2.1626	3.4176	1.0938	2.9442	3.7835	2.6088		2.7477	2.4789	4.2360	3.0580	4.0737	3.9513	1.7647
H10	2.4134	2.8000	3.4176	2.1626	2.9442	1.0938	3.7835	2.6088	2.7477		4.2360	2.4789	4.0737	3.0580	1.7647	3.9513
H11	3.7376	2.1550	1.0942	3.4845	2.1424	4.0332	2.4660	2.4661	2.4789	4.2360		4.2942	1.7636	3.7989	5.0669	2.4779
H12	3.7376	2.1550	3.4845	1.0942	4.0332	2.1424	2.4660	2.4661	4.2360	2.4789	4.2942		3.7989	1.7636	2.4779	5.0669
H13	2.9692	2.1581	1.0934	2.8134	2.1470	3.4320	2.4810	3.0568	3.0580	4.0737	1.7636	3.7989		2.6364	4.2560	2.4741
H14	2.9692	2.1581	2.8134	1.0934	3.4320	2.1470	2.4810	3.0568	4.0737	3.0580	3.7989	1.7636	2.6364		2.4741	4.2560
H15	2.3558	3.4834	4.0349	2.1649	3.6822	1.0908	4.2995	3.7840	3.9513	1.7647	5.0669	2.4779	4.2560	2.4741		4.5487
H16	2.3558	3.4834	2.1649	4.0349	1.0908	3.6822	4.2995	3.7840	1.7647	3.9513	2.4779	5.0669	2.4741	4.2560	4.5487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.628	S1	C5	H9	109.644
S1	C5	H16	105.631	S1	C6	C4	112.628
S1	C6	H10	109.644	S1	C6	H15	105.631
C2	C3	C5	112.424	C2	C3	H11	109.379
C2	C3	H13	109.669	C2	C4	C6	112.424
C2	C4	H12	109.379	C2	C4	H14	109.669
C3	C2	C4	112.962	C3	C2	H7	109.393
C3	C2	H8	109.069	C3	C5	H9	110.300
C3	C5	H16	110.670	C4	C2	H7	109.393
C4	C2	H8	109.069	C4	C6	H10	110.300
C4	C6	H15	110.670	C5	S1	C6	97.045
C5	C3	H11	108.695	C5	C3	H13	109.096
C6	C4	H12	108.695	C6	C4	H14	109.096
H7	C2	H8	106.764	H9	C5	H16	107.764
H10	C6	H15	107.764	H11	C3	H13	107.447
H12	C4	H14	107.447

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

using model chemistry: MP2/6-31+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 (2H-Thiopyran, tetrahydro-)

using model chemistry: MP2/6-31+G**

States and conformations

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