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	hartrees
Energy at 0K	-229.067522
Energy at 298.15K
HF Energy	-228.195009
Nuclear repulsion energy	143.173796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3525	3330	0.00
2	Σ_g	2237	2113	0.00
3	Σ_g	2025	1912	0.00
4	Σ_g	626	592	0.00
5	Σ_u	3525	3329	250.58
6	Σ_u	2151	2032	2.44
7	Σ_u	1194	1128	0.76
8	Π_g	535	505	0.00
8	Π_g	535	505	0.00
9	Π_g	228	216	0.00
9	Π_g	228	216	0.00
10	Π_g	414i	391i	0.00
10	Π_g	414i	391i	0.00
11	Π_u	544	514	66.75
11	Π_u	544	514	66.75
12	Π_u	290	274	11.71
12	Π_u	290	274	11.71
13	Π_u	103	97	2.85
13	Π_u	103	97	2.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.615
C2	0.000	0.000	-0.615
C3	0.000	0.000	1.972
C4	0.000	0.000	-1.972
C5	0.000	0.000	3.194
C6	0.000	0.000	-3.194
H7	0.000	0.000	4.256
H8	0.000	0.000	-4.256

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2300	1.3569	2.5870	2.5790	3.8091	3.6413	4.8713
C2	1.2300		2.5870	1.3569	3.8091	2.5790	4.8713	3.6413
C3	1.3569	2.5870		3.9439	1.2221	5.1660	2.2844	6.2282
C4	2.5870	1.3569	3.9439		5.1660	1.2221	6.2282	2.2844
C5	2.5790	3.8091	1.2221	5.1660		6.3881	1.0622	7.4503
C6	3.8091	2.5790	5.1660	1.2221	6.3881		7.4503	1.0622
H7	3.6413	4.8713	2.2844	6.2282	1.0622	7.4503		8.5126
H8	4.8713	3.6413	6.2282	2.2844	7.4503	1.0622	8.5126

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: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)