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	hartrees
Energy at 0K	-229.568388
Energy at 298.15K	-229.566149
HF Energy	-229.568388
Nuclear repulsion energy	143.710290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3422	3369	0.00
2	Σ_g	2221	2187	0.00
3	Σ_g	2037	2006	0.00
4	Σ_g	631	621	0.00
5	Σ_u	3422	3370	249.67
6	Σ_u	2156	2123	14.64
7	Σ_u	1202	1184	4.96
8	Π_g	591	582	0.00
8	Π_g	591	582	0.00
9	Π_g	506	498	0.00
9	Π_g	506	498	0.00
10	Π_g	265	261	0.00
10	Π_g	265	261	0.00
11	Π_u	590	581	86.21
11	Π_u	590	581	86.21
12	Π_u	465	458	0.77
12	Π_u	465	458	0.77
13	Π_u	106	105	4.13
13	Π_u	106	105	4.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.614
C2	0.000	0.000	-0.614
C3	0.000	0.000	1.963
C4	0.000	0.000	-1.963
C5	0.000	0.000	3.181
C6	0.000	0.000	-3.181
H7	0.000	0.000	4.246
H8	0.000	0.000	-4.246

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2273	1.3491	2.5764	2.5671	3.7943	3.6324	4.8597
C2	1.2273		2.5764	1.3491	3.7943	2.5671	4.8597	3.6324
C3	1.3491	2.5764		3.9255	1.2179	5.1435	2.2833	6.2089
C4	2.5764	1.3491	3.9255		5.1435	1.2179	6.2089	2.2833
C5	2.5671	3.7943	1.2179	5.1435		6.3614	1.0654	7.4268
C6	3.7943	2.5671	5.1435	1.2179	6.3614		7.4268	1.0654
H7	3.6324	4.8597	2.2833	6.2089	1.0654	7.4268		8.4922
H8	4.8597	3.6324	6.2089	2.2833	7.4268	1.0654	8.4922

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: B97D3/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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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	1.672
2	C	1.672
3	C	-0.278
4	C	-0.278
5	C	-1.419
6	C	-1.419
7	H	0.025
8	H	0.025

<r²>	226.470
(<r²>)^1/2	15.049

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)