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	hartrees
Energy at 0K	-231.630513
Energy at 298.15K
HF Energy	-230.655959
Nuclear repulsion energy	176.524148

Atom	x (Å)	y (Å)	z (Å)
C1	-0.329	0.657	0.000
C2	0.329	-0.657	0.000
C3	0.329	1.793	0.000
C4	-0.329	-1.793	0.000
C5	0.990	2.921	0.000
C6	-0.990	-2.921	0.000
H7	-1.412	0.675	0.000
H8	1.412	-0.675	0.000
H9	1.271	3.404	0.927
H10	1.271	3.404	-0.927
H11	-1.271	-3.404	0.927
H12	-1.271	-3.404	-0.927

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4701	1.3132	2.4502	2.6206	3.6389	1.0829	2.1926	3.3115	3.3115	4.2707	4.2707
C2	1.4701		2.4502	1.3132	3.6389	2.6206	2.1926	1.0829	4.2707	4.2707	3.3115	3.3115
C3	1.3132	2.4502		3.6461	1.3073	4.8955	2.0698	2.6950	2.0835	2.0835	5.5164	5.5164
C4	2.4502	1.3132	3.6461		4.8955	1.3073	2.6950	2.0698	5.5164	5.5164	2.0835	2.0835
C5	2.6206	3.6389	1.3073	4.8955		6.1690	3.2889	3.6209	1.0822	1.0822	6.7810	6.7810
C6	3.6389	2.6206	4.8955	1.3073	6.1690		3.6209	3.2889	6.7810	6.7810	1.0822	1.0822
H7	1.0829	2.1926	2.0698	2.6950	3.2889	3.6209		3.1304	3.9378	3.9378	4.1855	4.1855
H8	2.1926	1.0829	2.6950	2.0698	3.6209	3.2889	3.1304		4.1855	4.1855	3.9378	3.9378
H9	3.3115	4.2707	2.0835	5.5164	1.0822	6.7810	3.9378	4.1855		1.8539	7.2672	7.5000
H10	3.3115	4.2707	2.0835	5.5164	1.0822	6.7810	3.9378	4.1855	1.8539		7.5000	7.2672
H11	4.2707	3.3115	5.5164	2.0835	6.7810	1.0822	4.1855	3.9378	7.2672	7.5000		1.8539
H12	4.2707	3.3115	5.5164	2.0835	6.7810	1.0822	4.1855	3.9378	7.5000	7.2672	1.8539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.254	C1	C2	H8	117.568
C1	C3	C5	179.778	C2	C1	C3	123.254
C2	C1	H7	117.568	C2	C4	C6	179.778
C3	C1	H7	119.178	C3	C5	H9	121.072
C3	C5	H10	121.072	C4	C2	H8	119.178
C4	C6	H11	121.072	C4	C6	H12	121.072
H9	C5	H10	117.855	H11	C6	H12	117.855

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

using model chemistry: CCSD/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/cc-pVTZ

States and conformations

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