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	hartrees
Energy at 0K	-229.417760
Energy at 298.15K	-229.415784
HF Energy	-229.159091
Nuclear repulsion energy	142.360581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3488	3341	0.00
2	Σ_g	2259	2164	0.00
3	Σ_g	2064	1976	0.00
4	Σ_g	633	606	0.00
5	Σ_u	3488	3341	263.81
6	Σ_u	2179	2087	0.02
7	Σ_u	1203	1152	2.54
8	Π_g	624	598	0.00
8	Π_g	624	598	0.00
9	Π_g	573	548	0.00
9	Π_g	573	548	0.00
10	Π_g	275	264	0.00
10	Π_g	275	264	0.00
11	Π_u	627	601	83.82
11	Π_u	627	601	83.82
12	Π_u	494	473	0.30
12	Π_u	494	473	0.30
13	Π_u	114	109	3.58
13	Π_u	114	109	3.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.617
C2	0.000	0.000	-0.617
C3	0.000	0.000	1.985
C4	0.000	0.000	-1.985
C5	0.000	0.000	3.212
C6	0.000	0.000	-3.212
H7	0.000	0.000	4.284
H8	0.000	0.000	-4.284

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2344	1.3673	2.6017	2.5943	3.8287	3.6670	4.9015
C2	1.2344		2.6017	1.3673	3.8287	2.5943	4.9015	3.6670
C3	1.3673	2.6017		3.9690	1.2270	5.1960	2.2997	6.2687
C4	2.6017	1.3673	3.9690		5.1960	1.2270	6.2687	2.2997
C5	2.5943	3.8287	1.2270	5.1960		6.4230	1.0727	7.4958
C6	3.8287	2.5943	5.1960	1.2270	6.4230		7.4958	1.0727
H7	3.6670	4.9015	2.2997	6.2687	1.0727	7.4958		8.5685
H8	4.9015	3.6670	6.2687	2.2997	7.4958	1.0727	8.5685

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: B2PLYP/cc-pVDZ

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	0.209
2	C	0.209
3	C	0.364
4	C	0.364
5	C	-0.582
6	C	-0.582
7	H	0.009
8	H	0.009

<r²>	230.257
(<r²>)^1/2	15.174

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)