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	hartrees
Energy at 0K	-231.651336
Energy at 298.15K
HF Energy	-230.678905
Nuclear repulsion energy	175.106387

Atom	x (Å)	y (Å)
C1	0.000	0.605
C2	0.000	-0.605
C3	0.000	2.036
C4	0.000	-2.036
C5	1.113	2.778
C6	-1.113	-2.778
H7	-0.969	2.519
H8	0.969	-2.519
H9	2.093	2.323
H10	1.056	3.857
H11	-2.093	-2.323
H12	-1.056	-3.857

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2098	1.4315	2.6413	2.4415	3.5613	2.1453	3.2705	2.7076	3.4191	3.5987	4.5850
C2	1.2098		2.6413	1.4315	3.5613	2.4415	3.2705	2.1453	3.5987	4.5850	2.7076	3.4191
C3	1.4315	2.6413		4.0728	1.3373	4.9414	1.0827	4.6571	2.1124	2.1045	4.8355	5.9872
C4	2.6413	1.4315	4.0728		4.9414	1.3373	4.6571	1.0827	4.8355	5.9872	2.1124	2.1045
C5	2.4415	3.5613	1.3373	4.9414		5.9853	2.0983	5.2987	1.0808	1.0803	6.0245	6.9804
C6	3.5613	2.4415	4.9414	1.3373	5.9853		5.2987	2.0983	6.0245	6.9804	1.0808	1.0803
H7	2.1453	3.2705	1.0827	4.6571	2.0983	5.2987		5.3976	3.0686	2.4274	4.9700	6.3762
H8	3.2705	2.1453	4.6571	1.0827	5.2987	2.0983	5.3976		4.9700	6.3762	3.0686	2.4274
H9	2.7076	3.5987	2.1124	4.8355	1.0808	6.0245	3.0686	4.9700		1.8519	6.2530	6.9356
H10	3.4191	4.5850	2.1045	5.9872	1.0803	6.9804	2.4274	6.3762	1.8519		6.9356	7.9976
H11	3.5987	2.7076	4.8355	2.1124	6.0245	1.0808	4.9700	3.0686	6.2530	6.9356		1.8519
H12	4.5850	3.4191	5.9872	2.1045	6.9804	1.0803	6.3762	2.4274	6.9356	7.9976	1.8519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.682
C1	C3	H7	116.451	C2	C1	C3	180.000
C2	C4	C6	123.682	C2	C4	H8	116.451
C3	C5	H9	121.395	C3	C5	H10	120.661
C4	C6	H11	121.395	C4	C6	H12	120.661
C5	C3	H7	119.868	C6	C4	H8	119.868
H9	C5	H10	117.944	H11	C6	H12	117.944

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

using model chemistry: CCSD/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/cc-pVTZ

States and conformations

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