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	hartrees
Energy at 0K	-231.777510
Energy at 298.15K
HF Energy	-230.656001
Nuclear repulsion energy	176.707103

Atom	x (Å)	y (Å)	z (Å)
C1	-0.327	0.653	0.000
C2	0.327	-0.653	0.000
C3	0.327	1.792	0.000
C4	-0.327	-1.792	0.000
C5	0.986	2.922	0.000
C6	-0.986	-2.922	0.000
H7	-1.407	0.670	0.000
H8	1.407	-0.670	0.000
H9	1.265	3.404	0.925
H10	1.265	3.404	-0.925
H11	-1.265	-3.404	0.925
H12	-1.265	-3.404	-0.925

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4616	1.3136	2.4457	2.6214	3.6357	1.0799	2.1815	3.3103	3.3103	4.2662	4.2662
C2	1.4616		2.4457	1.3136	3.6357	2.6214	2.1815	1.0799	4.2662	4.2662	3.3103	3.3103
C3	1.3136	2.4457		3.6438	1.3077	4.8939	2.0661	2.6883	2.0817	2.0817	5.5132	5.5132
C4	2.4457	1.3136	3.6438		4.8939	1.3077	2.6883	2.0661	5.5132	5.5132	2.0817	2.0817
C5	2.6214	3.6357	1.3077	4.8939		6.1680	3.2863	3.6165	1.0800	1.0800	6.7783	6.7783
C6	3.6357	2.6214	4.8939	1.3077	6.1680		3.6165	3.2863	6.7783	6.7783	1.0800	1.0800
H7	1.0799	2.1815	2.0661	2.6883	3.2863	3.6165		3.1167	3.9336	3.9336	4.1802	4.1802
H8	2.1815	1.0799	2.6883	2.0661	3.6165	3.2863	3.1167		4.1802	4.1802	3.9336	3.9336
H9	3.3103	4.2662	2.0817	5.5132	1.0800	6.7783	3.9336	4.1802		1.8506	7.2633	7.4954
H10	3.3103	4.2662	2.0817	5.5132	1.0800	6.7783	3.9336	4.1802	1.8506		7.4954	7.2633
H11	4.2662	3.3103	5.5132	2.0817	6.7783	1.0800	4.1802	3.9336	7.2633	7.4954		1.8506
H12	4.2662	3.3103	5.5132	2.0817	6.7783	1.0800	4.1802	3.9336	7.4954	7.2633	1.8506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.498	C1	C2	H8	117.470
C1	C3	C5	179.670	C2	C1	C3	123.498
C2	C1	H7	117.470	C2	C4	C6	179.670
C3	C1	H7	119.032	C3	C5	H9	121.048
C3	C5	H10	121.048	C4	C2	H8	119.032
C4	C6	H11	121.048	C4	C6	H12	121.048
H9	C5	H10	117.904	H11	C6	H12	117.904

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

using model chemistry: CCSD(T)=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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All results from a given calculation for C6H6 (1,2,4,5-Hexatetraene)

using model chemistry: CCSD(T)=FULL/cc-pVTZ

States and conformations

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