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	hartrees
Energy at 0K	-229.535651
Energy at 298.15K	-229.534174
HF Energy	-229.535651
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3504	3324	0.00
2	Σ_g	2406	2282	0.00
3	Σ_g	2173	2061	0.00
4	Σ_g	637	604	0.00
5	Σ_u	3505	3324	215.26
6	Σ_u	2283	2165	0.06
7	Σ_u	1204	1142	2.74
8	Π_g	860	816	0.00
8	Π_g	860	816	0.00
9	Π_g	646	613	0.00
9	Π_g	646	613	0.00
10	Π_g	295	280	0.00
10	Π_g	295	280	0.00
11	Π_u	704	668	69.08
11	Π_u	704	668	69.08
12	Π_u	588	558	43.27
12	Π_u	588	558	43.27
13	Π_u	116	110	4.11
13	Π_u	116	110	4.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.607
C2	0.000	0.000	-0.607
C3	0.000	0.000	1.978
C4	0.000	0.000	-1.978
C5	0.000	0.000	3.183
C6	0.000	0.000	-3.183
H7	0.000	0.000	4.249
H8	0.000	0.000	-4.249

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2135	1.3709	2.5844	2.5762	3.7897	3.6423	4.8558
C2	1.2135		2.5844	1.3709	3.7897	2.5762	4.8558	3.6423
C3	1.3709	2.5844		3.9553	1.2053	5.1606	2.2714	6.2267
C4	2.5844	1.3709	3.9553		5.1606	1.2053	6.2267	2.2714
C5	2.5762	3.7897	1.2053	5.1606		6.3659	1.0660	7.4320
C6	3.7897	2.5762	5.1606	1.2053	6.3659		7.4320	1.0660
H7	3.6423	4.8558	2.2714	6.2267	1.0660	7.4320		8.4980
H8	4.8558	3.6423	6.2267	2.2714	7.4320	1.0660	8.4980

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: wB97X-D/6-31G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.199
2	C	0.199
3	C	0.635
4	C	0.635
5	C	-1.132
6	C	-1.132
7	H	0.298
8	H	0.298

<r²>	226.520
(<r²>)^1/2	15.051

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)