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	hartrees
Energy at 0K	-227.448648
Energy at 298.15K
HF Energy	-226.905007
Nuclear repulsion energy	142.076960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3467	3298	0.00
2	Σ_g	2263	2153	0.00
3	Σ_g	2005	1907	0.00
4	Σ_g	603	573	0.00
5	Σ_u	3467	3298	157.07
6	Σ_u	2128	2024	2.32
7	Σ_u	1135	1080	1.32
8	Π_g	534	508	0.00
8	Π_g	534	508	0.00
9	Π_g	107	102	0.00
9	Π_g	107	102	0.00
10	Π_g	1352i	1287i	0.00
10	Π_g	1352i	1287i	0.00
11	Π_u	545	519	88.60
11	Π_u	545	519	88.60
12	Π_u	96	92	3.70
12	Π_u	96	92	3.70
13	Π_u	547i	521i	16.54
13	Π_u	547i	521i	16.54

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	1.991
C4	0.000	0.000	-1.991
C5	0.000	0.000	3.220
C6	0.000	0.000	-3.220
H7	0.000	0.000	4.286
H8	0.000	0.000	-4.286

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2324	1.3746	2.6069	2.6038	3.8362	3.6697	4.9020
C2	1.2324		2.6069	1.3746	3.8362	2.6038	4.9020	3.6697
C3	1.3746	2.6069		3.9815	1.2292	5.2107	2.2951	6.2766
C4	2.6069	1.3746	3.9815		5.2107	1.2292	6.2766	2.2951
C5	2.6038	3.8362	1.2292	5.2107		6.4400	1.0659	7.5058
C6	3.8362	2.6038	5.2107	1.2292	6.4400		7.5058	1.0659
H7	3.6697	4.9020	2.2951	6.2766	1.0659	7.5058		8.5717
H8	4.9020	3.6697	6.2766	2.2951	7.5058	1.0659	8.5717

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: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)