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	hartrees
Energy at 0K	-229.221547
Energy at 298.15K
HF Energy	-228.252082
Nuclear repulsion energy	142.862634

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.611
C2	0.000	0.000	-0.611
C3	0.000	0.000	1.984
C4	0.000	0.000	-1.984
C5	0.000	0.000	3.201
C6	0.000	0.000	-3.201
H7	0.000	0.000	4.266
H8	0.000	0.000	-4.266

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2224	1.3726	2.5951	2.5900	3.8125	3.6547	4.8772
C2	1.2224		2.5951	1.3726	3.8125	2.5900	4.8772	3.6547
C3	1.3726	2.5951		3.9677	1.2174	5.1851	2.2821	6.2498
C4	2.5951	1.3726	3.9677		5.1851	1.2174	6.2498	2.2821
C5	2.5900	3.8125	1.2174	5.1851		6.4025	1.0647	7.4672
C6	3.8125	2.5900	5.1851	1.2174	6.4025		7.4672	1.0647
H7	3.6547	4.8772	2.2821	6.2498	1.0647	7.4672		8.5319
H8	4.8772	3.6547	6.2498	2.2821	7.4672	1.0647	8.5319

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: QCISD(T)/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 C6H2 (hexatriyne)

using model chemistry: QCISD(T)/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)