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	hartrees
Energy at 0K	-231.681548
Energy at 298.15K
HF Energy	-230.654583
Nuclear repulsion energy	175.958086

Atom	x (Å)	y (Å)	z (Å)
C1	-0.331	0.656	0.000
C2	0.331	-0.656	0.000
C3	0.331	1.798	0.000
C4	-0.331	-1.798	0.000
C5	0.996	2.931	0.000
C6	-0.996	-2.931	0.000
H7	-1.416	0.672	0.000
H8	1.416	-0.672	0.000
H9	1.277	3.414	0.929
H10	1.277	3.414	-0.929
H11	-1.277	-3.414	0.929
H12	-1.277	-3.414	-0.929

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4701	1.3198	2.4548	2.6328	3.6481	1.0851	2.1946	3.3245	3.3245	4.2808	4.2808
C2	1.4701		2.4548	1.3198	3.6481	2.6328	2.1946	1.0851	4.2808	4.2808	3.3245	3.3245
C3	1.3198	2.4548		3.6571	1.3130	4.9114	2.0781	2.6984	2.0901	2.0901	5.5331	5.5331
C4	2.4548	1.3198	3.6571		4.9114	1.3130	2.6984	2.0781	5.5331	5.5331	2.0901	2.0901
C5	2.6328	3.6481	1.3130	4.9114		6.1902	3.3038	3.6273	1.0843	1.0843	6.8030	6.8030
C6	3.6481	2.6328	4.9114	1.3130	6.1902		3.6273	3.3038	6.8030	6.8030	1.0843	1.0843
H7	1.0851	2.1946	2.0781	2.6984	3.3038	3.6273		3.1347	3.9536	3.9536	4.1927	4.1927
H8	2.1946	1.0851	2.6984	2.0781	3.6273	3.3038	3.1347		4.1927	4.1927	3.9536	3.9536
H9	3.3245	4.2808	2.0901	5.5331	1.0843	6.8030	3.9536	4.1927		1.8577	7.2899	7.5229
H10	3.3245	4.2808	2.0901	5.5331	1.0843	6.8030	3.9536	4.1927	1.8577		7.5229	7.2899
H11	4.2808	3.3245	5.5331	2.0901	6.8030	1.0843	4.1927	3.9536	7.2899	7.5229		1.8577
H12	4.2808	3.3245	5.5331	2.0901	6.8030	1.0843	4.1927	3.9536	7.5229	7.2899	1.8577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.165	C1	C2	H8	117.589
C1	C3	C5	179.665	C2	C1	C3	123.165
C2	C1	H7	117.589	C2	C4	C6	179.665
C3	C1	H7	119.246	C3	C5	H9	121.054
C3	C5	H10	121.054	C4	C2	H8	119.246
C4	C6	H11	121.054	C4	C6	H12	121.054
H9	C5	H10	117.891	H11	C6	H12	117.891

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

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

States and conformations

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