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	hartrees
Energy at 0K	-231.637192
Energy at 298.15K
HF Energy	-230.662983
Nuclear repulsion energy	176.448906

Atom	x (Å)	y (Å)	z (Å)
C1	-0.330	0.657	0.000
C2	0.330	-0.657	0.000
C3	0.330	1.793	0.000
C4	-0.330	-1.793	0.000
C5	0.991	2.922	0.000
C6	-0.991	-2.922	0.000
H7	-1.413	0.675	0.000
H8	1.413	-0.675	0.000
H9	1.273	3.405	0.927
H10	1.273	3.405	-0.927
H11	-1.273	-3.405	0.927
H12	-1.273	-3.405	-0.927

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4708	1.3139	2.4507	2.6221	3.6399	1.0832	2.1939	3.3132	3.3132	4.2719	4.2719
C2	1.4708		2.4507	1.3139	3.6399	2.6221	2.1939	1.0832	4.2719	4.2719	3.3132	3.3132
C3	1.3139	2.4507		3.6471	1.3082	4.8972	2.0708	2.6958	2.0844	2.0844	5.5182	5.5182
C4	2.4507	1.3139	3.6471		4.8972	1.3082	2.6958	2.0708	5.5182	5.5182	2.0844	2.0844
C5	2.6221	3.6399	1.3082	4.8972		6.1714	3.2908	3.6219	1.0823	1.0823	6.7836	6.7836
C6	3.6399	2.6221	4.8972	1.3082	6.1714		3.6219	3.2908	6.7836	6.7836	1.0823	1.0823
H7	1.0832	2.1939	2.0708	2.6958	3.2908	3.6219		3.1320	3.9399	3.9399	4.1865	4.1865
H8	2.1939	1.0832	2.6958	2.0708	3.6219	3.2908	3.1320		4.1865	4.1865	3.9399	3.9399
H9	3.3132	4.2719	2.0844	5.5182	1.0823	6.7836	3.9399	4.1865		1.8538	7.2700	7.5026
H10	3.3132	4.2719	2.0844	5.5182	1.0823	6.7836	3.9399	4.1865	1.8538		7.5026	7.2700
H11	4.2719	3.3132	5.5182	2.0844	6.7836	1.0823	4.1865	3.9399	7.2700	7.5026		1.8538
H12	4.2719	3.3132	5.5182	2.0844	6.7836	1.0823	4.1865	3.9399	7.5026	7.2700	1.8538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.201	C1	C2	H8	117.606
C1	C3	C5	179.769	C2	C1	C3	123.201
C2	C1	H7	117.606	C2	C4	C6	179.769
C3	C1	H7	119.192	C3	C5	H9	121.083
C3	C5	H10	121.083	C4	C2	H8	119.192
C4	C6	H11	121.083	C4	C6	H12	121.083
H9	C5	H10	117.834	H11	C6	H12	117.834

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

using model chemistry: QCISD/Def2TZVPP

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: QCISD/Def2TZVPP

States and conformations

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