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	hartrees
Energy at 0K	-232.187060
Energy at 298.15K
HF Energy	-231.691624
Nuclear repulsion energy	206.330215

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	0.602	-0.564
C2	0.002	-0.602	-0.564
C3	-0.002	2.080	-0.562
C4	0.002	-2.080	-0.562
C5	-0.002	2.656	0.879
C6	0.002	-2.656	0.879
H7	0.879	2.441	-1.099
H8	-0.883	2.441	-1.099
H9	-0.879	-2.441	-1.099
H10	0.883	-2.441	-1.099
H11	-0.002	3.748	0.850
H12	-0.888	2.319	1.418
H13	0.883	2.319	1.418
H14	0.002	-3.748	0.850
H15	0.888	-2.319	1.418
H16	-0.883	-2.319	1.418

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.2031	1.4785	2.6817	2.5108	3.5631	2.1086	2.1086	3.2112	3.2138	3.4492	2.7681	2.7681	4.5733	3.6403	3.6379
C2	1.2031		2.6817	1.4785	3.5631	2.5108	3.2112	3.2138	2.1086	2.1086	4.5733	3.6403	3.6379	3.4492	2.7681	2.7681
C3	1.4785	2.6817		4.1602	1.5517	4.9507	1.0932	1.0932	4.6365	4.6383	2.1850	2.1818	2.1818	5.9962	4.9057	4.9040
C4	2.6817	1.4785	4.1602		4.9507	1.5517	4.6365	4.6383	1.0932	1.0932	5.9962	4.9057	4.9040	2.1850	2.1818	2.1818
C5	2.5108	3.5631	1.5517	4.9507		5.3126	2.1760	2.1760	5.5374	5.5390	1.0916	1.0899	1.0899	6.4039	5.0832	5.0816
C6	3.5631	2.5108	4.9507	1.5517	5.3126		5.5374	5.5390	2.1760	2.1760	6.4039	5.0832	5.0816	1.0916	1.0899	1.0899
H7	2.1086	3.2112	1.0932	4.6365	2.1760	5.5374		1.7621	5.1887	4.8821	2.5065	3.0773	2.5198	6.5472	5.3847	5.6656
H8	2.1086	3.2138	1.0932	4.6383	2.1760	5.5390	1.7621		4.8821	5.1920	2.5065	2.5198	3.0773	6.5485	5.6685	5.3847
H9	3.2112	2.1086	4.6365	1.0932	5.5374	2.1760	5.1887	4.8821		1.7621	6.5472	5.3847	5.6656	2.5065	3.0773	2.5198
H10	3.2138	2.1086	4.6383	1.0932	5.5390	2.1760	4.8821	5.1920	1.7621		6.5485	5.6685	5.3847	2.5065	2.5198	3.0773
H11	3.4492	4.5733	2.1850	5.9962	1.0916	6.4039	2.5065	2.5065	6.5472	6.5485		1.7737	1.7737	7.4950	6.1580	6.1566
H12	2.7681	3.6403	2.1818	4.9057	1.0899	5.0832	3.0773	2.5198	5.3847	5.6685	1.7737		1.7708	6.1580	4.9667	4.6385
H13	2.7681	3.6379	2.1818	4.9040	1.0899	5.0816	2.5198	3.0773	5.6656	5.3847	1.7737	1.7708		6.1566	4.6385	4.9633
H14	4.5733	3.4492	5.9962	2.1850	6.4039	1.0916	6.5472	6.5485	2.5065	2.5065	7.4950	6.1580	6.1566		1.7737	1.7737
H15	3.6403	2.7681	4.9057	2.1818	5.0832	1.0899	5.3847	5.6685	3.0773	2.5198	6.1580	4.9667	4.6385	1.7737		1.7708
H16	3.6379	2.7681	4.9040	2.1818	5.0816	1.0899	5.6656	5.3847	2.5198	3.0773	6.1566	4.6385	4.9633	1.7737	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.756	C1	C3	C5	111.886
C1	C3	H7	109.234	C1	C3	H8	109.234
C2	C1	C3	179.756	C2	C4	C6	111.886
C2	C4	H9	109.234	C2	C4	H10	109.234
C3	C5	H11	110.292	C3	C5	H12	110.137
C3	C5	H13	110.137	C4	C6	H14	110.292
C4	C6	H15	110.137	C4	C6	H16	110.137
C5	C3	H7	109.491	C5	C3	H8	109.491
C6	C4	H9	109.491	C6	C4	H10	109.491
H7	C3	H8	107.399	H9	C4	H10	107.399
H11	C5	H12	108.793	H11	C5	H13	108.793
H12	C5	H13	108.648	H14	C6	H15	108.793
H14	C6	H16	108.793	H15	C6	H15	0.000

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

using model chemistry: CID/3-21G*

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: CID/3-21G*

States and conformations

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