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	hartrees
Energy at 0K	-229.367430
Energy at 298.15K	-229.365713
HF Energy	-229.367430
Nuclear repulsion energy	143.112009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3500	3365	0.00
2	Σ_g	2351	2260	0.00
3	Σ_g	2134	2052	0.00
4	Σ_g	647	622	0.00
5	Σ_u	3500	3365	294.77
6	Σ_u	2255	2168	0.91
7	Σ_u	1230	1183	3.53
8	Π_g	671	645	0.00
8	Π_g	671	645	0.00
9	Π_g	639	614	0.00
9	Π_g	639	614	0.00
10	Π_g	286	275	0.00
10	Π_g	286	275	0.00
11	Π_u	673	647	84.35
11	Π_u	673	647	84.35
12	Π_u	521	501	3.50
12	Π_u	521	501	3.50
13	Π_u	116	112	4.01
13	Π_u	116	112	4.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.613
C2	0.000	0.000	-0.613
C3	0.000	0.000	1.975
C4	0.000	0.000	-1.975
C5	0.000	0.000	3.194
C6	0.000	0.000	-3.194
H7	0.000	0.000	4.267
H8	0.000	0.000	-4.267

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2260	1.3619	2.5879	2.5806	3.8066	3.6536	4.8795
C2	1.2260		2.5879	1.3619	3.8066	2.5806	4.8795	3.6536
C3	1.3619	2.5879		3.9498	1.2187	5.1685	2.2917	6.2415
C4	2.5879	1.3619	3.9498		5.1685	1.2187	6.2415	2.2917
C5	2.5806	3.8066	1.2187	5.1685		6.3872	1.0730	7.4601
C6	3.8066	2.5806	5.1685	1.2187	6.3872		7.4601	1.0730
H7	3.6536	4.8795	2.2917	6.2415	1.0730	7.4601		8.5331
H8	4.8795	3.6536	6.2415	2.2917	7.4601	1.0730	8.5331

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: PBE1PBE/cc-pVDZ

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	0.272
2	C	0.272
3	C	0.382
4	C	0.382
5	C	-0.667
6	C	-0.667
7	H	0.013
8	H	0.013

<r²>	227.760
(<r²>)^1/2	15.092

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)