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	hartrees
Energy at 0K	-229.495321
Energy at 298.15K	-229.493588
HF Energy	-229.495321
Nuclear repulsion energy	142.816816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3434	3375	0.00
2	Σ_g	2227	2188	0.00
3	Σ_g	2037	2002	0.00
4	Σ_g	634	623	0.00
5	Σ_u	3434	3375	257.22
6	Σ_u	2159	2122	14.47
7	Σ_u	1208	1187	5.65
8	Π_g	790	777	0.00
8	Π_g	790	777	0.00
9	Π_g	580	570	0.00
9	Π_g	580	570	0.00
10	Π_g	286	281	0.00
10	Π_g	286	281	0.00
11	Π_u	625	615	62.69
11	Π_u	625	615	62.69
12	Π_u	555	545	73.49
12	Π_u	555	545	73.49
13	Π_u	111	109	4.65
13	Π_u	111	109	4.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.618
C2	0.000	0.000	-0.618
C3	0.000	0.000	1.973
C4	0.000	0.000	-1.973
C5	0.000	0.000	3.201
C6	0.000	0.000	-3.201
H7	0.000	0.000	4.271
H8	0.000	0.000	-4.271

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2369	1.3550	2.5918	2.5827	3.8195	3.6523	4.8891
C2	1.2369		2.5918	1.3550	3.8195	2.5827	4.8891	3.6523
C3	1.3550	2.5918		3.9468	1.2277	5.1745	2.2973	6.2441
C4	2.5918	1.3550	3.9468		5.1745	1.2277	6.2441	2.2973
C5	2.5827	3.8195	1.2277	5.1745		6.4022	1.0696	7.4718
C6	3.8195	2.5827	5.1745	1.2277	6.4022		7.4718	1.0696
H7	3.6523	4.8891	2.2973	6.2441	1.0696	7.4718		8.5414
H8	4.8891	3.6523	6.2441	2.2973	7.4718	1.0696	8.5414

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: B97D3/6-31+G**

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	0.215
2	C	0.215
3	C	0.603
4	C	0.603
5	C	-1.091
6	C	-1.091
7	H	0.273
8	H	0.273

<r²>	228.963
(<r²>)^1/2	15.132

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)