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	hartrees
Energy at 0K	-231.674380
Energy at 298.15K
HF Energy	-230.650187
Nuclear repulsion energy	175.925213

Atom	x (Å)	y (Å)	z (Å)
C1	-0.331	0.657	0.000
C2	0.331	-0.657	0.000
C3	0.331	1.798	0.000
C4	-0.331	-1.798	0.000
C5	0.997	2.930	0.000
C6	-0.997	-2.930	0.000
H7	-1.418	0.672	0.000
H8	1.418	-0.672	0.000
H9	1.280	3.413	0.929
H10	1.280	3.413	-0.929
H11	-1.280	-3.413	0.929
H12	-1.280	-3.413	-0.929

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4708	1.3197	2.4543	2.6328	3.6474	1.0869	2.1969	3.3257	3.3257	4.2810	4.2810
C2	1.4708		2.4543	1.3197	3.6474	2.6328	2.1969	1.0869	4.2810	4.2810	3.3257	3.3257
C3	1.3197	2.4543		3.6560	1.3131	4.9104	2.0803	2.6985	2.0914	2.0914	5.5331	5.5331
C4	2.4543	1.3197	3.6560		4.9104	1.3131	2.6985	2.0803	5.5331	5.5331	2.0914	2.0914
C5	2.6328	3.6474	1.3131	4.9104		6.1892	3.3060	3.6263	1.0853	1.0853	6.8030	6.8030
C6	3.6474	2.6328	4.9104	1.3131	6.1892		3.6263	3.3060	6.8030	6.8030	1.0853	1.0853
H7	1.0869	2.1969	2.0803	2.6985	3.3060	3.6263		3.1388	3.9570	3.9570	4.1921	4.1921
H8	2.1969	1.0869	2.6985	2.0803	3.6263	3.3060	3.1388		4.1921	4.1921	3.9570	3.9570
H9	3.3257	4.2810	2.0914	5.5331	1.0853	6.8030	3.9570	4.1921		1.8588	7.2908	7.5240
H10	3.3257	4.2810	2.0914	5.5331	1.0853	6.8030	3.9570	4.1921	1.8588		7.5240	7.2908
H11	4.2810	3.3257	5.5331	2.0914	6.8030	1.0853	4.1921	3.9570	7.2908	7.5240		1.8588
H12	4.2810	3.3257	5.5331	2.0914	6.8030	1.0853	4.1921	3.9570	7.5240	7.2908	1.8588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.073	C1	C2	H8	117.608
C1	C3	C5	179.679	C2	C1	C3	123.073
C2	C1	H7	117.608	C2	C4	C6	179.679
C3	C1	H7	119.319	C3	C5	H9	121.089
C3	C5	H10	121.089	C4	C2	H8	119.319
C4	C6	H11	121.089	C4	C6	H12	121.089
H9	C5	H10	117.822	H11	C6	H12	117.822

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

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

States and conformations

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