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	hartrees
Energy at 0K	-229.399707
Energy at 298.15K	-229.397041
HF Energy	-229.142093
Nuclear repulsion energy	143.102174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3510	3332	0.00
2	Σ_g	2273	2158	0.00
3	Σ_g	2082	1976	0.00
4	Σ_g	635	603	0.00
5	Σ_u	3510	3332	222.47
6	Σ_u	2195	2083	0.25
7	Σ_u	1206	1145	2.35
8	Π_g	582	553	0.00
9	Π_g	582	553	0.00
10	Π_g	383	364	0.00
11	Π_g	383	364	0.00
12	Π_g	185	176	0.00
13	Π_g	185	176	0.00
14	Π_u	569	540	29.44
15	Π_u	569	540	29.44
16	Π_u	505	480	72.70
17	Π_u	505	480	72.70
18	Π_u	118	112	3.23
19	Π_u	118	112	3.23

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	4.261
H8	0.000	0.000	-4.261

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2274	1.3622	2.5896	2.5814	3.8088	3.6469	4.8743
C2	1.2274		2.5896	1.3622	3.8088	2.5814	4.8743	3.6469
C3	1.3622	2.5896		3.9518	1.2192	5.1710	2.2847	6.2365
C4	2.5896	1.3622	3.9518		5.1710	1.2192	6.2365	2.2847
C5	2.5814	3.8088	1.2192	5.1710		6.3902	1.0655	7.4557
C6	3.8088	2.5814	5.1710	1.2192	6.3902		7.4557	1.0655
H7	3.6469	4.8743	2.2847	6.2365	1.0655	7.4557		8.5212
H8	4.8743	3.6469	6.2365	2.2847	7.4557	1.0655	8.5212

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	0.152
2	C	0.152
3	C	0.497
4	C	0.497
5	C	-0.940
6	C	-0.940
7	H	0.291
8	H	0.291

<r²>	227.632
(<r²>)^1/2	15.087

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)