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	hartrees
Energy at 0K	-231.665973
Energy at 298.15K
HF Energy	-230.680597
Nuclear repulsion energy	175.012894

Atom	x (Å)	y (Å)
C1	0.000	0.605
C2	0.000	-0.605
C3	0.000	2.037
C4	0.000	-2.037
C5	1.113	2.780
C6	-1.113	-2.780
H7	-0.970	2.519
H8	0.970	-2.519
H9	2.094	2.324
H10	1.055	3.859
H11	-2.094	-2.324
H12	-1.055	-3.859

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2110	1.4317	2.6426	2.4428	3.5637	2.1458	3.2720	2.7092	3.4207	3.6013	4.5879
C2	1.2110		2.6426	1.4317	3.5637	2.4428	3.2720	2.1458	3.6013	4.5879	2.7092	3.4207
C3	1.4317	2.6426		4.0743	1.3382	4.9440	1.0834	4.6587	2.1136	2.1057	4.8382	5.9902
C4	2.6426	1.4317	4.0743		4.9440	1.3382	4.6587	1.0834	4.8382	5.9902	2.1136	2.1057
C5	2.4428	3.5637	1.3382	4.9440		5.9891	2.0995	5.3013	1.0814	1.0810	6.0283	6.9844
C6	3.5637	2.4428	4.9440	1.3382	5.9891		5.3013	2.0995	6.0283	6.9844	1.0814	1.0810
H7	2.1458	3.2720	1.0834	4.6587	2.0995	5.3013		5.3995	3.0703	2.4284	4.9726	6.3794
H8	3.2720	2.1458	4.6587	1.0834	5.3013	2.0995	5.3995		4.9726	6.3794	3.0703	2.4284
H9	2.7092	3.6013	2.1136	4.8382	1.0814	6.0283	3.0703	4.9726		1.8534	6.2571	6.9395
H10	3.4207	4.5879	2.1057	5.9902	1.0810	6.9844	2.4284	6.3794	1.8534		6.9395	8.0021
H11	3.6013	2.7092	4.8382	2.1136	6.0283	1.0814	4.9726	3.0703	6.2571	6.9395		1.8534
H12	4.5879	3.4207	5.9902	2.1057	6.9844	1.0810	6.3794	2.4284	6.9395	8.0021	1.8534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.717
C1	C3	H7	116.435	C2	C1	C3	180.000
C2	C4	C6	123.717	C2	C4	H8	116.435
C3	C5	H9	121.374	C3	C5	H10	120.643
C4	C6	H11	121.374	C4	C6	H12	120.643
C5	C3	H7	119.848	C6	C4	H8	119.848
H9	C5	H10	117.984	H11	C6	H12	117.984

All results from a given calculation for C₆H₆ (Hexa-1,5-diene-3-yne)

using model chemistry: QCISD/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 (Hexa-1,5-diene-3-yne)

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Hexa-1,5-diene-3-yne)