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	hartrees
Energy at 0K	-228.265376
Energy at 298.15K	-228.263944
HF Energy	-228.265376
Nuclear repulsion energy	144.898441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3615	3277	0.00
2	Σ_g	2557	2317	0.00
3	Σ_g	2302	2087	0.00
4	Σ_g	646	586	0.00
5	Σ_u	3615	3276	228.85
6	Σ_u	2404	2179	2.09
7	Σ_u	1215	1101	1.80
8	Π_g	822	745	0.00
8	Π_g	822	745	0.00
9	Π_g	635	576	0.00
9	Π_g	635	576	0.00
10	Π_g	299	271	0.00
10	Π_g	299	271	0.00
11	Π_u	822	745	93.55
11	Π_u	822	745	93.55
12	Π_u	527	478	8.17
12	Π_u	527	478	8.17
13	Π_u	122	110	5.32
13	Π_u	122	110	5.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.592
C2	0.000	0.000	-0.592
C3	0.000	0.000	1.969
C4	0.000	0.000	-1.969
C5	0.000	0.000	3.145
C6	0.000	0.000	-3.145
H7	0.000	0.000	4.197
H8	0.000	0.000	-4.197

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.1835	1.3769	2.5604	2.5533	3.7368	3.6057	4.7892
C2	1.1835		2.5604	1.3769	3.7368	2.5533	4.7892	3.6057
C3	1.3769	2.5604		3.9373	1.1764	5.1137	2.2288	6.1661
C4	2.5604	1.3769	3.9373		5.1137	1.1764	6.1661	2.2288
C5	2.5533	3.7368	1.1764	5.1137		6.2900	1.0524	7.3425
C6	3.7368	2.5533	5.1137	1.1764	6.2900		7.3425	1.0524
H7	3.6057	4.7892	2.2288	6.1661	1.0524	7.3425		8.3949
H8	4.7892	3.6057	6.1661	2.2288	7.3425	1.0524	8.3949

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: HF/Def2TZVPP

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	-0.093
2	C	-0.093
3	C	-0.247
4	C	-0.247
5	C	0.137
6	C	0.137
7	H	0.203
8	H	0.203

<r²>	224.172
(<r²>)^1/2	14.972

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)