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	hartrees
Energy at 0K	-229.663334
Energy at 298.15K	-229.661105
HF Energy	-229.663334
Nuclear repulsion energy	143.477788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3397	3386	0.00
2	Σ_g	2202	2195	0.00
3	Σ_g	2026	2020	0.00
4	Σ_g	626	624	0.00
5	Σ_u	3396	3386	259.99
6	Σ_u	2140	2134	8.86
7	Σ_u	1189	1186	4.21
8	Π_g	586	584	0.00
8	Π_g	586	584	0.00
9	Π_g	511	510	0.00
9	Π_g	511	510	0.00
10	Π_g	266	265	0.00
10	Π_g	266	265	0.00
11	Π_u	588	587	89.48
11	Π_u	588	587	89.48
12	Π_u	467	465	0.32
12	Π_u	467	465	0.32
13	Π_u	109	108	3.70
13	Π_u	109	108	3.70

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	1.967
C4	0.000	0.000	-1.967
C5	0.000	0.000	3.186
C6	0.000	0.000	-3.186
H7	0.000	0.000	4.252
H8	0.000	0.000	-4.252

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2293	1.3519	2.5813	2.5712	3.8006	3.6377	4.8671
C2	1.2293		2.5813	1.3519	3.8006	2.5712	4.8671	3.6377
C3	1.3519	2.5813		3.9332	1.2193	5.1525	2.2858	6.2190
C4	2.5813	1.3519	3.9332		5.1525	1.2193	6.2190	2.2858
C5	2.5712	3.8006	1.2193	5.1525		6.3718	1.0665	7.4383
C6	3.8006	2.5712	5.1525	1.2193	6.3718		7.4383	1.0665
H7	3.6377	4.8671	2.2858	6.2190	1.0665	7.4383		8.5048
H8	4.8671	3.6377	6.2190	2.2858	7.4383	1.0665	8.5048

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: BLYP/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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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	0.211
2	C	0.211
3	C	0.201
4	C	0.201
5	C	-0.526
6	C	-0.526
7	H	0.114
8	H	0.114

<r²>	227.261
(<r²>)^1/2	15.075

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)