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	hartrees
Energy at 0K	-234.211113
Energy at 298.15K
HF Energy	-233.061009
Nuclear repulsion energy	208.234513

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.601	-0.569
C2	-0.000	-0.601	-0.569
C3	0.000	2.062	-0.548
C4	-0.000	-2.062	-0.548
C5	-0.001	2.626	0.868
C6	0.001	-2.626	0.868
H7	0.872	2.424	-1.088
H8	-0.872	2.424	-1.089
H9	-0.872	-2.424	-1.088
H10	0.872	-2.424	-1.089
H11	-0.001	3.713	0.846
H12	-0.880	2.293	1.412
H13	0.878	2.293	1.413
H14	0.001	-3.713	0.846
H15	0.880	-2.293	1.412
H16	-0.878	-2.293	1.413

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2019	1.4607	2.6626	2.4835	3.5328	2.0867	2.0867	3.1907	3.1908	3.4181	2.7496	2.7496	4.5396	3.6155	3.6155
C2	1.2019		2.6626	1.4607	3.5328	2.4835	3.1907	3.1908	2.0867	2.0867	4.5396	3.6155	3.6155	3.4181	2.7496	2.7496
C3	1.4607	2.6626		4.1231	1.5253	4.8973	1.0881	1.0881	4.6013	4.6013	2.1609	2.1612	2.1612	5.9401	4.8557	4.8558
C4	2.6626	1.4607	4.1231		4.8973	1.5253	4.6013	4.6013	1.0881	1.0881	5.9401	4.8557	4.8558	2.1609	2.1612	2.1612
C5	2.4835	3.5328	1.5253	4.8973		5.2527	2.1523	2.1524	5.4858	5.4863	1.0865	1.0859	1.0859	6.3390	5.0269	5.0264
C6	3.5328	2.4835	4.8973	1.5253	5.2527		5.4858	5.4863	2.1523	2.1524	6.3390	5.0269	5.0264	1.0865	1.0859	1.0859
H7	2.0867	3.1907	1.0881	4.6013	2.1523	5.4858		1.7442	5.1522	4.8479	2.4827	3.0560	2.5049	6.4929	5.3386	5.6185
H8	2.0867	3.1908	1.0881	4.6013	2.1524	5.4863	1.7442		4.8479	5.1519	2.4827	2.5049	3.0560	6.4933	5.6190	5.3396
H9	3.1907	2.0867	4.6013	1.0881	5.4858	2.1523	5.1522	4.8479		1.7442	6.4929	5.3386	5.6185	2.4827	3.0560	2.5049
H10	3.1908	2.0867	4.6013	1.0881	5.4863	2.1524	4.8479	5.1519	1.7442		6.4933	5.6190	5.3396	2.4827	2.5049	3.0560
H11	3.4181	4.5396	2.1609	5.9401	1.0865	6.3390	2.4827	2.4827	6.4929	6.4933		1.7632	1.7632	7.4253	6.0961	6.0957
H12	2.7496	3.6155	2.1612	4.8557	1.0859	5.0269	3.0560	2.5049	5.3386	5.6190	1.7632		1.7572	6.0961	4.9117	4.5858
H13	2.7496	3.6155	2.1612	4.8558	1.0859	5.0264	2.5049	3.0560	5.6185	5.3396	1.7632	1.7572		6.0957	4.5858	4.9102
H14	4.5396	3.4181	5.9401	2.1609	6.3390	1.0865	6.4929	6.4933	2.4827	2.4827	7.4253	6.0961	6.0957		1.7632	1.7632
H15	3.6155	2.7496	4.8557	2.1612	5.0269	1.0859	5.3386	5.6190	3.0560	2.5049	6.0961	4.9117	4.5858	1.7632		1.7572
H16	3.6155	2.7496	4.8558	2.1612	5.0264	1.0859	5.6185	5.3396	2.5049	3.0560	6.0957	4.5858	4.9102	1.7632	1.7572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.201	C1	C3	C5	112.533
C1	C3	H7	109.031	C1	C3	H8	109.031
C2	C1	C3	179.201	C2	C4	C6	112.533
C2	C4	H9	109.031	C2	C4	H10	109.031
C3	C5	H11	110.536	C3	C5	H12	110.593
C3	C5	H13	110.596	C4	C6	H14	110.536
C4	C6	H15	110.593	C4	C6	H16	110.596
C5	C3	H7	109.761	C5	C3	H8	109.761
C6	C4	H9	109.761	C6	C4	H10	109.761
H7	C3	H8	106.541	H9	C4	H10	106.541
H11	C5	H12	108.511	H11	C5	H13	108.510
H12	C5	H13	108.013	H14	C6	H15	108.511
H14	C6	H16	108.510	H15	C6	H15	0.000

All results from a given calculation for C₆H₁₀ (3-Hexyne)

using model chemistry: CCSD=FULL/cc-pVTZ

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 C6H10 (3-Hexyne)

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀ (3-Hexyne)