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	hartrees
Energy at 0K	-231.620002
Energy at 298.15K
HF Energy	-230.652001
Nuclear repulsion energy	176.711299

Atom	x (Å)	y (Å)	z (Å)
C1	-0.330	0.657	0.000
C2	0.330	-0.657	0.000
C3	0.330	1.790	0.000
C4	-0.330	-1.790	0.000
C5	0.992	2.916	0.000
C6	-0.992	-2.916	0.000
H7	-1.413	0.676	0.000
H8	1.413	-0.676	0.000
H9	1.273	3.398	0.927
H10	1.273	3.398	-0.927
H11	-1.273	-3.398	0.927
H12	-1.273	-3.398	-0.927

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4707	1.3116	2.4476	2.6168	3.6335	1.0829	2.1940	3.3076	3.3076	4.2650	4.2650
C2	1.4707		2.4476	1.3116	3.6335	2.6168	2.1940	1.0829	4.2650	4.2650	3.3076	3.3076
C3	1.3116	2.4476		3.6413	1.3052	4.8882	2.0688	2.6934	2.0813	2.0813	5.5088	5.5088
C4	2.4476	1.3116	3.6413		4.8882	1.3052	2.6934	2.0688	5.5088	5.5088	2.0813	2.0813
C5	2.6168	3.6335	1.3052	4.8882		6.1593	3.2861	3.6160	1.0819	1.0819	6.7711	6.7711
C6	3.6335	2.6168	4.8882	1.3052	6.1593		3.6160	3.2861	6.7711	6.7711	1.0819	1.0819
H7	1.0829	2.1940	2.0688	2.6934	3.2861	3.6160		3.1321	3.9349	3.9349	4.1799	4.1799
H8	2.1940	1.0829	2.6934	2.0688	3.6160	3.2861	3.1321		4.1799	4.1799	3.9349	3.9349
H9	3.3076	4.2650	2.0813	5.5088	1.0819	6.7711	3.9349	4.1799		1.8533	7.2570	7.4899
H10	3.3076	4.2650	2.0813	5.5088	1.0819	6.7711	3.9349	4.1799	1.8533		7.4899	7.2570
H11	4.2650	3.3076	5.5088	2.0813	6.7711	1.0819	4.1799	3.9349	7.2570	7.4899		1.8533
H12	4.2650	3.3076	5.5088	2.0813	6.7711	1.0819	4.1799	3.9349	7.4899	7.2570	1.8533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.118	C1	C2	H8	117.651
C1	C3	C5	179.762	C2	C1	C3	123.118
C2	C1	H7	117.651	C2	C4	C6	179.762
C3	C1	H7	119.231	C3	C5	H9	121.074
C3	C5	H10	121.074	C4	C2	H8	119.231
C4	C6	H11	121.074	C4	C6	H12	121.074
H9	C5	H10	117.852	H11	C6	H12	117.852

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

using model chemistry: MP3/6-311+G(3df,2p)

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: MP3/6-311+G(3df,2p)

States and conformations

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