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	hartrees
Energy at 0K	-229.407010
Energy at 298.15K	-229.404946
HF Energy	-229.146162
Nuclear repulsion energy	143.106469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3511	3511	0.00
2	Σ_g	2272	2272	0.00
3	Σ_g	2080	2080	0.00
4	Σ_g	636	636	0.00
5	Σ_u	3511	3511	239.12
6	Σ_u	2193	2193	0.13
7	Σ_u	1207	1207	2.31
8	Π_g	604	604	0.00
8	Π_g	604	604	0.00
9	Π_g	525	525	0.00
9	Π_g	525	525	0.00
10	Π_g	254	254	0.00
10	Π_g	254	254	0.00
11	Π_u	584	584	90.32
11	Π_u	584	584	90.32
12	Π_u	575	575	11.87
12	Π_u	575	575	11.87
13	Π_u	118	118	3.11
13	Π_u	118	118	3.11

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	1.976
C4	0.000	0.000	-1.976
C5	0.000	0.000	3.195
C6	0.000	0.000	-3.195
H7	0.000	0.000	4.259
H8	0.000	0.000	-4.259

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2276	1.3620	2.5896	2.5816	3.8092	3.6453	4.8729
C2	1.2276		2.5896	1.3620	3.8092	2.5816	4.8729	3.6453
C3	1.3620	2.5896		3.9516	1.2196	5.1712	2.2833	6.2349
C4	2.5896	1.3620	3.9516		5.1712	1.2196	6.2349	2.2833
C5	2.5816	3.8092	1.2196	5.1712		6.3907	1.0637	7.4544
C6	3.8092	2.5816	5.1712	1.2196	6.3907		7.4544	1.0637
H7	3.6453	4.8729	2.2833	6.2349	1.0637	7.4544		8.5181
H8	4.8729	3.6453	6.2349	2.2833	7.4544	1.0637	8.5181

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/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	0.170
2	C	0.170
3	C	0.448
4	C	0.448
5	C	-0.861
6	C	-0.861
7	H	0.242
8	H	0.242

<r²>	227.713
(<r²>)^1/2	15.090

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: B2PLYP/6-31G**

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)