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	hartrees
Energy at 0K	-229.335451
Energy at 298.15K
HF Energy	-228.253831
Nuclear repulsion energy	143.553871

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.608
C2	0.000	0.000	-0.608
C3	0.000	0.000	1.973
C4	0.000	0.000	-1.973
C5	0.000	0.000	3.186
C6	0.000	0.000	-3.186
H7	0.000	0.000	4.247
H8	0.000	0.000	-4.247

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2170	1.3641	2.5811	2.5770	3.7940	3.6386	4.8556
C2	1.2170		2.5811	1.3641	3.7940	2.5770	4.8556	3.6386
C3	1.3641	2.5811		3.9452	1.2129	5.1581	2.2745	6.2197
C4	2.5811	1.3641	3.9452		5.1581	1.2129	6.2197	2.2745
C5	2.5770	3.7940	1.2129	5.1581		6.3710	1.0616	7.4326
C6	3.7940	2.5770	5.1581	1.2129	6.3710		7.4326	1.0616
H7	3.6386	4.8556	2.2745	6.2197	1.0616	7.4326		8.4942
H8	4.8556	3.6386	6.2197	2.2745	7.4326	1.0616	8.4942

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)=FULL/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)=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)