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	hartrees
Energy at 0K	-231.622988
Energy at 298.15K
HF Energy	-230.651597
Nuclear repulsion energy	176.496346

Atom	x (Å)	y (Å)	z (Å)
C1	-0.330	0.657	0.000
C2	0.330	-0.657	0.000
C3	0.330	1.792	0.000
C4	-0.330	-1.792	0.000
C5	0.992	2.920	0.000
C6	-0.992	-2.920	0.000
H7	-1.414	0.675	0.000
H8	1.414	-0.675	0.000
H9	1.274	3.403	0.927
H10	1.274	3.403	-0.927
H11	-1.274	-3.403	0.927
H12	-1.274	-3.403	-0.927

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4710	1.3131	2.4496	2.6206	3.6379	1.0845	2.1949	3.3127	3.3127	4.2707	4.2707
C2	1.4710		2.4496	1.3131	3.6379	2.6206	2.1949	1.0845	4.2707	4.2707	3.3127	3.3127
C3	1.3131	2.4496		3.6450	1.3074	4.8942	2.0719	2.6949	2.0847	2.0847	5.5161	5.5161
C4	2.4496	1.3131	3.6450		4.8942	1.3074	2.6949	2.0719	5.5161	5.5161	2.0847	2.0847
C5	2.6206	3.6379	1.3074	4.8942		6.1676	3.2911	3.6194	1.0832	1.0832	6.7806	6.7806
C6	3.6379	2.6206	4.8942	1.3074	6.1676		3.6194	3.2911	6.7806	6.7806	1.0832	1.0832
H7	1.0845	2.1949	2.0719	2.6949	3.2911	3.6194		3.1343	3.9412	3.9412	4.1844	4.1844
H8	2.1949	1.0845	2.6949	2.0719	3.6194	3.2911	3.1343		4.1844	4.1844	3.9412	3.9412
H9	3.3127	4.2707	2.0847	5.5161	1.0832	6.7806	3.9412	4.1844		1.8548	7.2678	7.5007
H10	3.3127	4.2707	2.0847	5.5161	1.0832	6.7806	3.9412	4.1844	1.8548		7.5007	7.2678
H11	4.2707	3.3127	5.5161	2.0847	6.7806	1.0832	4.1844	3.9412	7.2678	7.5007		1.8548
H12	4.2707	3.3127	5.5161	2.0847	6.7806	1.0832	4.1844	3.9412	7.5007	7.2678	1.8548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.147	C1	C2	H8	117.592
C1	C3	C5	179.777	C2	C1	C3	123.147
C2	C1	H7	117.592	C2	C4	C6	179.777
C3	C1	H7	119.261	C3	C5	H9	121.109
C3	C5	H10	121.109	C4	C2	H8	119.261
C4	C6	H11	121.109	C4	C6	H12	121.109
H9	C5	H10	117.782	H11	C6	H12	117.782

All results from a given calculation for C₆H₆ (1,2,4,5-Hexatetraene)

using model chemistry: CCSD/6-311+G(3df,2p)

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 C6H6 (1,2,4,5-Hexatetraene)

using model chemistry: CCSD/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₆ (1,2,4,5-Hexatetraene)