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	hartrees
Energy at 0K	-229.463278
Energy at 298.15K
HF Energy	-229.195655
Nuclear repulsion energy	143.521980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3481	3481	0.00
2	Σ_g	2260	2260	0.00
3	Σ_g	2060	2060	0.00
4	Σ_g	629	629	0.00
5	Σ_u	3482	3482	203.68
6	Σ_u	2177	2177	0.00
7	Σ_u	1197	1197	2.42
8	Π_g	564	564	0.00
8	Π_g	564	564	0.00
9	Π_g	260	260	0.00
9	Π_g	260	260	0.00
10	Π_g	589i	589i	0.00
10	Π_g	589i	589i	0.00
11	Π_u	558	558	75.57
11	Π_u	558	558	75.57
12	Π_u	328	328	14.58
12	Π_u	328	328	14.58
13	Π_u	112	112	3.14
13	Π_u	112	112	3.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.612
C2	0.000	0.000	-0.612
C3	0.000	0.000	1.970
C4	0.000	0.000	-1.970
C5	0.000	0.000	3.186
C6	0.000	0.000	-3.186
H7	0.000	0.000	4.249
H8	0.000	0.000	-4.249

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2231	1.3586	2.5817	2.5741	3.7972	3.6373	4.8604
C2	1.2231		2.5817	1.3586	3.7972	2.5741	4.8604	3.6373
C3	1.3586	2.5817		3.9403	1.2155	5.1559	2.2786	6.2190
C4	2.5817	1.3586	3.9403		5.1559	1.2155	6.2190	2.2786
C5	2.5741	3.7972	1.2155	5.1559		6.3714	1.0631	7.4345
C6	3.7972	2.5741	5.1559	1.2155	6.3714		7.4345	1.0631
H7	3.6373	4.8604	2.2786	6.2190	1.0631	7.4345		8.4976
H8	4.8604	3.6373	6.2190	2.2786	7.4345	1.0631	8.4976

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/6-311G*

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	0.004
2	C	0.004
3	C	-0.349
4	C	-0.349
5	C	0.039
6	C	0.039
7	H	0.305
8	H	0.305

<r²>	226.952
(<r²>)^1/2	15.065

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)