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	hartrees
Energy at 0K	-231.636606
Energy at 298.15K
HF Energy	-230.658199
Nuclear repulsion energy	176.629355

Atom	x (Å)	y (Å)	z (Å)
C1	-0.329	0.657	0.000
C2	0.329	-0.657	0.000
C3	0.329	1.792	0.000
C4	-0.329	-1.792	0.000
C5	0.990	2.919	0.000
C6	-0.990	-2.919	0.000
H7	-1.413	0.675	0.000
H8	1.413	-0.675	0.000
H9	1.271	3.401	0.927
H10	1.271	3.401	-0.927
H11	-1.271	-3.401	0.927
H12	-1.271	-3.401	-0.927

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4697	1.3121	2.4488	2.6182	3.6361	1.0835	2.1927	3.3095	3.3095	4.2681	4.2681
C2	1.4697		2.4488	1.3121	3.6361	2.6182	2.1927	1.0835	4.2681	4.2681	3.3095	3.3095
C3	1.3121	2.4488		3.6436	1.3061	4.8917	2.0692	2.6941	2.0826	2.0826	5.5127	5.5127
C4	2.4488	1.3121	3.6436		4.8917	1.3061	2.6941	2.0692	5.5127	5.5127	2.0826	2.0826
C5	2.6182	3.6361	1.3061	4.8917		6.1638	3.2872	3.6183	1.0826	1.0826	6.7759	6.7759
C6	3.6361	2.6182	4.8917	1.3061	6.1638		3.6183	3.2872	6.7759	6.7759	1.0826	1.0826
H7	1.0835	2.1927	2.0692	2.6941	3.2872	3.6183		3.1311	3.9364	3.9364	4.1827	4.1827
H8	2.1927	1.0835	2.6941	2.0692	3.6183	3.2872	3.1311		4.1827	4.1827	3.9364	3.9364
H9	3.3095	4.2681	2.0826	5.5127	1.0826	6.7759	3.9364	4.1827		1.8547	7.2621	7.4952
H10	3.3095	4.2681	2.0826	5.5127	1.0826	6.7759	3.9364	4.1827	1.8547		7.4952	7.2621
H11	4.2681	3.3095	5.5127	2.0826	6.7759	1.0826	4.1827	3.9364	7.2621	7.4952		1.8547
H12	4.2681	3.3095	5.5127	2.0826	6.7759	1.0826	4.1827	3.9364	7.4952	7.2621	1.8547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.252	C1	C2	H8	117.569
C1	C3	C5	179.750	C2	C1	C3	123.252
C2	C1	H7	117.569	C2	C4	C6	179.750
C3	C1	H7	119.179	C3	C5	H9	121.065
C3	C5	H10	121.065	C4	C2	H8	119.179
C4	C6	H11	121.065	C4	C6	H12	121.065
H9	C5	H10	117.869	H11	C6	H12	117.869

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

using model chemistry: CCD/aug-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: CCD/aug-cc-pVTZ

States and conformations

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