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	hartrees
Energy at 0K	-229.241726
Energy at 298.15K
HF Energy	-228.249180
Nuclear repulsion energy	143.679940

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.613
C2	0.000	0.000	-0.613
C3	0.000	0.000	1.965
C4	0.000	0.000	-1.965
C5	0.000	0.000	3.183
C6	0.000	0.000	-3.183
H7	0.000	0.000	4.241
H8	0.000	0.000	-4.241

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2255	1.3526	2.5780	2.5701	3.7956	3.6283	4.8538
C2	1.2255		2.5780	1.3526	3.7956	2.5701	4.8538	3.6283
C3	1.3526	2.5780		3.9306	1.2176	5.1482	2.2758	6.2064
C4	2.5780	1.3526	3.9306		5.1482	1.2176	6.2064	2.2758
C5	2.5701	3.7956	1.2176	5.1482		6.3657	1.0582	7.4239
C6	3.7956	2.5701	5.1482	1.2176	6.3657		7.4239	1.0582
H7	3.6283	4.8538	2.2758	6.2064	1.0582	7.4239		8.4821
H8	4.8538	3.6283	6.2064	2.2758	7.4239	1.0582	8.4821

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: MP2=FULL/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: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)