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	hartrees
Energy at 0K	-229.479942
Energy at 298.15K	-229.477799
HF Energy	-229.479942
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3440	3372	0.00
2	Σ_g	2237	2193	0.00
3	Σ_g	2050	2010	0.00
4	Σ_g	636	624	0.00
5	Σ_u	3441	3373	213.35
6	Σ_u	2172	2129	1.84
7	Σ_u	1212	1189	3.91
8	Π_g	677	664	0.00
8	Π_g	677	664	0.00
9	Π_g	479	470	0.00
9	Π_g	479	470	0.00
10	Π_g	279	274	0.00
10	Π_g	279	274	0.00
11	Π_u	567	556	1.21
11	Π_u	567	556	1.21
12	Π_u	507	497	100.39
12	Π_u	507	497	100.39
13	Π_u	113	111	3.32
13	Π_u	113	111	3.32

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	3.198
C6	0.000	0.000	-3.198
H7	0.000	0.000	4.269
H8	0.000	0.000	-4.269

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2360	1.3545	2.5905	2.5804	3.8164	3.6505	4.8866
C2	1.2360		2.5905	1.3545	3.8164	2.5804	4.8866	3.6505
C3	1.3545	2.5905		3.9450	1.2259	5.1709	2.2961	6.2411
C4	2.5905	1.3545	3.9450		5.1709	1.2259	6.2411	2.2961
C5	2.5804	3.8164	1.2259	5.1709		6.3968	1.0702	7.4669
C6	3.8164	2.5804	5.1709	1.2259	6.3968		7.4669	1.0702
H7	3.6505	4.8866	2.2961	6.2411	1.0702	7.4669		8.5371
H8	4.8866	3.6505	6.2411	2.2961	7.4669	1.0702	8.5371

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: B97D3/6-31G*

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	0.302
2	C	0.302
3	C	0.492
4	C	0.492
5	C	-1.034
6	C	-1.034
7	H	0.240
8	H	0.240

<r²>	227.804
(<r²>)^1/2	15.093

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)