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	hartrees
Energy at 0K	-228.381432
Energy at 298.15K	-228.379858
HF Energy	-228.381432
Nuclear repulsion energy	143.890343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3489	3367	0.00
2	Σ_g	2350	2267	0.00
3	Σ_g	2124	2049	0.00
4	Σ_g	637	614	0.00
5	Σ_u	3490	3367	228.23
6	Σ_u	2245	2166	0.19
7	Σ_u	1204	1161	3.76
8	Π_g	861	831	0.00
8	Π_g	861	831	0.00
9	Π_g	696	672	0.00
9	Π_g	696	672	0.00
10	Π_g	266	257	0.00
10	Π_g	266	257	0.00
11	Π_u	712	687	99.37
11	Π_u	712	687	99.37
12	Π_u	525	507	7.73
12	Π_u	525	507	7.73
13	Π_u	107	104	4.09
13	Π_u	107	104	4.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.610
C2	0.000	0.000	-0.610
C3	0.000	0.000	1.964
C4	0.000	0.000	-1.964
C5	0.000	0.000	3.177
C6	0.000	0.000	-3.177
H7	0.000	0.000	4.239
H8	0.000	0.000	-4.239

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2201	1.3537	2.5738	2.5672	3.7873	3.6294	4.8495
C2	1.2201		2.5738	1.3537	3.7873	2.5672	4.8495	3.6294
C3	1.3537	2.5738		3.9276	1.2135	5.1411	2.2756	6.2032
C4	2.5738	1.3537	3.9276		5.1411	1.2135	6.2032	2.2756
C5	2.5672	3.7873	1.2135	5.1411		6.3546	1.0621	7.4167
C6	3.7873	2.5672	5.1411	1.2135	6.3546		7.4167	1.0621
H7	3.6294	4.8495	2.2756	6.2032	1.0621	7.4167		8.4788
H8	4.8495	3.6294	6.2032	2.2756	7.4167	1.0621	8.4788

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: B3LYP/3-21G

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	-0.498
2	C	-0.498
3	C	0.308
4	C	0.308
5	C	-0.105
6	C	-0.105
7	H	0.295
8	H	0.295

<r²>	225.648
(<r²>)^1/2	15.022

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)