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	hartrees
Energy at 0K	-231.760697
Energy at 298.15K
HF Energy	-230.652112
Nuclear repulsion energy	176.852855

Atom	x (Å)	y (Å)	z (Å)
C1	-0.329	0.655	0.000
C2	0.329	-0.655	0.000
C3	0.329	1.789	0.000
C4	-0.329	-1.789	0.000
C5	0.989	2.915	0.000
C6	-0.989	-2.915	0.000
H7	-1.412	0.673	0.000
H8	1.412	-0.673	0.000
H9	1.271	3.398	0.926
H10	1.271	3.398	-0.926
H11	-1.271	-3.398	0.926
H12	-1.271	-3.398	-0.926

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4666	1.3105	2.4443	2.6152	3.6304	1.0831	2.1898	3.3070	3.3070	4.2630	4.2630
C2	1.4666		2.4443	1.3105	3.6304	2.6152	2.1898	1.0831	4.2630	4.2630	3.3070	3.3070
C3	1.3105	2.4443		3.6378	1.3047	4.8845	2.0675	2.6898	2.0815	2.0815	5.5062	5.5062
C4	2.4443	1.3105	3.6378		4.8845	1.3047	2.6898	2.0675	5.5062	5.5062	2.0815	2.0815
C5	2.6152	3.6304	1.3047	4.8845		6.1553	3.2841	3.6127	1.0817	1.0817	6.7682	6.7682
C6	3.6304	2.6152	4.8845	1.3047	6.1553		3.6127	3.2841	6.7682	6.7682	1.0817	1.0817
H7	1.0831	2.1898	2.0675	2.6898	3.2841	3.6127		3.1282	3.9340	3.9340	4.1774	4.1774
H8	2.1898	1.0831	2.6898	2.0675	3.6127	3.2841	3.1282		4.1774	4.1774	3.9340	3.9340
H9	3.3070	4.2630	2.0815	5.5062	1.0817	6.7682	3.9340	4.1774		1.8514	7.2554	7.4879
H10	3.3070	4.2630	2.0815	5.5062	1.0817	6.7682	3.9340	4.1774	1.8514		7.4879	7.2554
H11	4.2630	3.3070	5.5062	2.0815	6.7682	1.0817	4.1774	3.9340	7.2554	7.4879		1.8514
H12	4.2630	3.3070	5.5062	2.0815	6.7682	1.0817	4.1774	3.9340	7.4879	7.2554	1.8514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.232	C1	C2	H8	117.586
C1	C3	C5	179.750	C2	C1	C3	123.232
C2	C1	H7	117.586	C2	C4	C6	179.750
C3	C1	H7	119.182	C3	C5	H9	121.153
C3	C5	H10	121.153	C4	C2	H8	119.182
C4	C6	H11	121.153	C4	C6	H12	121.153
H9	C5	H10	117.694	H11	C6	H12	117.694

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

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

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

States and conformations

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