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	hartrees
Energy at 0K	-231.507414
Energy at 298.15K
HF Energy	-230.596781
Nuclear repulsion energy	174.055335

Atom	x (Å)	y (Å)	z (Å)
C1	-0.335	0.659	0.000
C2	0.335	-0.659	0.000
C3	0.335	1.815	0.000
C4	-0.335	-1.815	0.000
C5	1.007	2.963	0.000
C6	-1.007	-2.963	0.000
H7	-1.433	0.673	0.000
H8	1.433	-0.673	0.000
H9	1.292	3.452	0.939
H10	1.292	3.452	-0.939
H11	-1.292	-3.452	0.939
H12	-1.292	-3.452	-0.939

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4786	1.3361	2.4740	2.6663	3.6839	1.0979	2.2137	3.3656	3.3656	4.3237	4.3237
C2	1.4786		2.4740	1.3361	3.6839	2.6663	2.2137	1.0979	4.3237	4.3237	3.3656	3.3656
C3	1.3361	2.4740		3.6913	1.3302	4.9629	2.1043	2.7198	2.1156	2.1156	5.5915	5.5915
C4	2.4740	1.3361	3.6913		4.9629	1.3302	2.7198	2.1043	5.5915	5.5915	2.1156	2.1156
C5	2.6663	3.6839	1.3302	4.9629		6.2590	3.3458	3.6614	1.0961	1.0961	6.8785	6.8785
C6	3.6839	2.6663	4.9629	1.3302	6.2590		3.6614	3.3458	6.8785	6.8785	1.0961	1.0961
H7	1.0979	2.2137	2.1043	2.7198	3.3458	3.6614		3.1662	4.0031	4.0031	4.2327	4.2327
H8	2.2137	1.0979	2.7198	2.1043	3.6614	3.3458	3.1662		4.2327	4.2327	4.0031	4.0031
H9	3.3656	4.3237	2.1156	5.5915	1.0961	6.8785	4.0031	4.2327		1.8778	7.3709	7.6064
H10	3.3656	4.3237	2.1156	5.5915	1.0961	6.8785	4.0031	4.2327	1.8778		7.6064	7.3709
H11	4.3237	3.3656	5.5915	2.1156	6.8785	1.0961	4.2327	4.0031	7.3709	7.6064		1.8778
H12	4.3237	3.3656	5.5915	2.1156	6.8785	1.0961	4.2327	4.0031	7.6064	7.3709	1.8778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.961	C1	C2	H8	117.691
C1	C3	C5	179.763	C2	C1	C3	122.961
C2	C1	H7	117.691	C2	C4	C6	179.763
C3	C1	H7	119.348	C3	C5	H9	121.068
C3	C5	H10	121.068	C4	C2	H8	119.348
C4	C6	H11	121.068	C4	C6	H12	121.068
H9	C5	H10	117.864	H11	C6	H12	117.864

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

using model chemistry: MP4=FULL/aug-cc-pVDZ

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: MP4=FULL/aug-cc-pVDZ

States and conformations

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