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	hartrees
Energy at 0K	-229.233314
Energy at 298.15K
HF Energy	-228.248363
Nuclear repulsion energy	142.629222

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.616
C2	0.000	0.000	-0.616
C3	0.000	0.000	1.982
C4	0.000	0.000	-1.982
C5	0.000	0.000	3.207
C6	0.000	0.000	-3.207
H7	0.000	0.000	4.272
H8	0.000	0.000	-4.272

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2320	1.3661	2.5981	2.5906	3.8226	3.6555	4.8875
C2	1.2320		2.5981	1.3661	3.8226	2.5906	4.8875	3.6555
C3	1.3661	2.5981		3.9642	1.2245	5.1887	2.2895	6.2536
C4	2.5981	1.3661	3.9642		5.1887	1.2245	6.2536	2.2895
C5	2.5906	3.8226	1.2245	5.1887		6.4131	1.0650	7.4781
C6	3.8226	2.5906	5.1887	1.2245	6.4131		7.4781	1.0650
H7	3.6555	4.8875	2.2895	6.2536	1.0650	7.4781		8.5431
H8	4.8875	3.6555	6.2536	2.2895	7.4781	1.0650	8.5431

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: MP4/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: MP4/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)