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	hartrees
Energy at 0K	-229.429121
Energy at 298.15K
HF Energy	-229.157630
Nuclear repulsion energy	143.031817

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.612
C2	0.000	0.000	-0.612
C3	0.000	0.000	1.983
C4	0.000	0.000	-1.983
C5	0.000	0.000	3.201
C6	0.000	0.000	-3.201
H7	0.000	0.000	4.265
H8	0.000	0.000	-4.265

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2236	1.3711	2.5947	2.5892	3.8127	3.6537	4.8773
C2	1.2236		2.5947	1.3711	3.8127	2.5892	4.8773	3.6537
C3	1.3711	2.5947		3.9658	1.2180	5.1838	2.2826	6.2484
C4	2.5947	1.3711	3.9658		5.1838	1.2180	6.2484	2.2826
C5	2.5892	3.8127	1.2180	5.1838		6.4019	1.0646	7.4664
C6	3.8127	2.5892	5.1838	1.2180	6.4019		7.4664	1.0646
H7	3.6537	4.8773	2.2826	6.2484	1.0646	7.4664		8.5310
H8	4.8773	3.6537	6.2484	2.2826	7.4664	1.0646	8.5310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	180.000
C2	C1	C3	180.000	C2	C4	C6	180.000
C3	C5	H7	180.000	C4	C6	H8	180.000

All results from a given calculation for C₆H₂ (hexatriyne)

using model chemistry: B2PLYP=FULL/6-31+G**

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 C6H2 (hexatriyne)

using model chemistry: B2PLYP=FULL/6-31+G**

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)