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	hartrees
Energy at 0K	-231.803366
Energy at 298.15K
HF Energy	-230.662327
Nuclear repulsion energy	176.229353

Atom	x (Å)	y (Å)	z (Å)
C1	-0.331	0.656	0.000
C2	0.331	-0.656	0.000
C3	0.331	1.795	0.000
C4	-0.331	-1.795	0.000
C5	0.998	2.924	0.000
C6	-0.998	-2.924	0.000
H7	-1.414	0.672	0.000
H8	1.414	-0.672	0.000
H9	1.280	3.406	0.927
H10	1.280	3.406	-0.927
H11	-1.280	-3.406	0.927
H12	-1.280	-3.406	-0.927

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4688	1.3178	2.4510	2.6290	3.6415	1.0830	2.1921	3.3193	3.3193	4.2726	4.2726
C2	1.4688		2.4510	1.3178	3.6415	2.6290	2.1921	1.0830	4.2726	4.2726	3.3193	3.3193
C3	1.3178	2.4510		3.6510	1.3112	4.9030	2.0750	2.6942	2.0866	2.0866	5.5231	5.5231
C4	2.4510	1.3178	3.6510		4.9030	1.3112	2.6942	2.0750	5.5231	5.5231	2.0866	2.0866
C5	2.6290	3.6415	1.3112	4.9030		6.1796	3.2998	3.6200	1.0820	1.0820	6.7909	6.7909
C6	3.6415	2.6290	4.9030	1.3112	6.1796		3.6200	3.2998	6.7909	6.7909	1.0820	1.0820
H7	1.0830	2.1921	2.0750	2.6942	3.2998	3.6200		3.1303	3.9486	3.9486	4.1835	4.1835
H8	2.1921	1.0830	2.6942	2.0750	3.6200	3.2998	3.1303		4.1835	4.1835	3.9486	3.9486
H9	3.3193	4.2726	2.0866	5.5231	1.0820	6.7909	3.9486	4.1835		1.8538	7.2768	7.5092
H10	3.3193	4.2726	2.0866	5.5231	1.0820	6.7909	3.9486	4.1835	1.8538		7.5092	7.2768
H11	4.2726	3.3193	5.5231	2.0866	6.7909	1.0820	4.1835	3.9486	7.2768	7.5092		1.8538
H12	4.2726	3.3193	5.5231	2.0866	6.7909	1.0820	4.1835	3.9486	7.5092	7.2768	1.8538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.088	C1	C2	H8	117.624
C1	C3	C5	179.569	C2	C1	C3	123.088
C2	C1	H7	117.624	C2	C4	C6	179.569
C3	C1	H7	119.288	C3	C5	H9	121.059
C3	C5	H10	121.059	C4	C2	H8	119.288
C4	C6	H11	121.059	C4	C6	H12	121.059
H9	C5	H10	117.882	H11	C6	H12	117.882

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

using model chemistry: QCISD(T)=FULL/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(T)=FULL/Def2TZVPP

States and conformations

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