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	hartrees
Energy at 0K	-231.702349
Energy at 298.15K
HF Energy	-230.677000
Nuclear repulsion energy	174.619400

Atom	x (Å)	y (Å)
C1	0.000	0.609
C2	0.000	-0.609
C3	0.000	2.039
C4	0.000	-2.039
C5	1.120	2.784
C6	-1.120	-2.784
H7	-0.970	2.525
H8	0.970	-2.525
H9	2.101	2.324
H10	1.063	3.864
H11	-2.101	-2.324
H12	-1.063	-3.864

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2184	1.4299	2.6483	2.4462	3.5731	2.1474	3.2810	2.7118	3.4244	3.6080	4.5982
C2	1.2184		2.6483	1.4299	3.5731	2.4462	3.2810	2.1474	3.6080	4.5982	2.7118	3.4244
C3	1.4299	2.6483		4.0782	1.3452	4.9513	1.0848	4.6662	2.1198	2.1123	4.8427	5.9984
C4	2.6483	1.4299	4.0782		4.9513	1.3452	4.6662	1.0848	4.8427	5.9984	2.1198	2.1123
C5	2.4462	3.5731	1.3452	4.9513		6.0014	2.1060	5.3111	1.0826	1.0821	6.0387	6.9975
C6	3.5731	2.4462	4.9513	1.3452	6.0014		5.3111	2.1060	6.0387	6.9975	1.0826	1.0821
H7	2.1474	3.2810	1.0848	4.6662	2.1060	5.3111		5.4100	3.0769	2.4345	4.9796	6.3902
H8	3.2810	2.1474	4.6662	1.0848	5.3111	2.1060	5.4100		4.9796	6.3902	3.0769	2.4345
H9	2.7118	3.6080	2.1198	4.8427	1.0826	6.0387	3.0769	4.9796		1.8568	6.2656	6.9505
H10	3.4244	4.5982	2.1123	5.9984	1.0821	6.9975	2.4345	6.3902	1.8568		6.9505	8.0159
H11	3.6080	2.7118	4.8427	2.1198	6.0387	1.0826	4.9796	3.0769	6.2656	6.9505		1.8568
H12	4.5982	3.4244	5.9984	2.1123	6.9975	1.0821	6.3902	2.4345	6.9505	8.0159	1.8568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.612
C1	C3	H7	116.621	C2	C1	C3	180.000
C2	C4	C6	123.612	C2	C4	H8	116.621
C3	C5	H9	121.274	C3	C5	H10	120.593
C4	C6	H11	121.274	C4	C6	H12	120.593
C5	C3	H7	119.767	C6	C4	H8	119.767
H9	C5	H10	118.133	H11	C6	H12	118.133

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

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 (Hexa-1,5-diene-3-yne)

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

States and conformations

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