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	hartrees
Energy at 0K	-229.572128
Energy at 298.15K	-229.570236
HF Energy	-229.572128
Nuclear repulsion energy	142.650248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3414	3388	0.00
2	Σ_g	2217	2200	0.00
3	Σ_g	2034	2018	0.00
4	Σ_g	631	626	0.00
5	Σ_u	3415	3388	254.64
6	Σ_u	2154	2137	1.76
7	Σ_u	1203	1194	3.82
8	Π_g	765	759	0.00
8	Π_g	765	759	0.00
9	Π_g	502	498	0.00
9	Π_g	502	498	0.00
10	Π_g	296	294	0.00
10	Π_g	296	294	0.00
11	Π_u	605	600	1.52
11	Π_u	605	600	1.52
12	Π_u	519	515	96.81
12	Π_u	519	515	96.81
13	Π_u	118	117	2.93
13	Π_u	118	117	2.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.619
C2	0.000	0.000	-0.619
C3	0.000	0.000	1.976
C4	0.000	0.000	-1.976
C5	0.000	0.000	3.205
C6	0.000	0.000	-3.205
H7	0.000	0.000	4.276
H8	0.000	0.000	-4.276

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2388	1.3570	2.5958	2.5853	3.8241	3.6563	4.8951
C2	1.2388		2.5958	1.3570	3.8241	2.5853	4.8951	3.6563
C3	1.3570	2.5958		3.9528	1.2283	5.1811	2.2993	6.2521
C4	2.5958	1.3570	3.9528		5.1811	1.2283	6.2521	2.2993
C5	2.5853	3.8241	1.2283	5.1811		6.4094	1.0710	7.4804
C6	3.8241	2.5853	5.1811	1.2283	6.4094		7.4804	1.0710
H7	3.6563	4.8951	2.2993	6.2521	1.0710	7.4804		8.5514
H8	4.8951	3.6563	6.2521	2.2993	7.4804	1.0710	8.5514

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: BLYP/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	0.411
2	C	0.411
3	C	0.453
4	C	0.453
5	C	-1.042
6	C	-1.042
7	H	0.178
8	H	0.178

<r²>	228.786
(<r²>)^1/2	15.126

All results from a given calculation for C6H2 (hexatriyne)

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

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)