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	hartrees
Energy at 0K	-228.276610
Energy at 298.15K	-228.275093
HF Energy	-228.276610
Nuclear repulsion energy	144.055591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3499	3348	0.00
2	Σ_g	2373	2271	0.00
3	Σ_g	2135	2043	0.00
4	Σ_g	640	612	0.00
5	Σ_u	3500	3348	227.70
6	Σ_u	2259	2161	0.28
7	Σ_u	1209	1157	3.68
8	Π_g	897	858	0.00
8	Π_g	897	858	0.00
9	Π_g	710	679	0.00
9	Π_g	710	679	0.00
10	Π_g	267	255	0.00
10	Π_g	267	255	0.00
11	Π_u	729	697	100.07
11	Π_u	729	697	100.07
12	Π_u	530	507	9.69
12	Π_u	530	507	9.69
13	Π_u	108	103	4.67
13	Π_u	108	103	4.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.609
C2	0.000	0.000	-0.609
C3	0.000	0.000	1.962
C4	0.000	0.000	-1.962
C5	0.000	0.000	3.174
C6	0.000	0.000	-3.174
H7	0.000	0.000	4.235
H8	0.000	0.000	-4.235

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2178	1.3528	2.5707	2.5646	3.7824	3.6265	4.8443
C2	1.2178		2.5707	1.3528	3.7824	2.5646	4.8443	3.6265
C3	1.3528	2.5707		3.9235	1.2118	5.1352	2.2737	6.1971
C4	2.5707	1.3528	3.9235		5.1352	1.2118	6.1971	2.2737
C5	2.5646	3.7824	1.2118	5.1352		6.3470	1.0619	7.4089
C6	3.7824	2.5646	5.1352	1.2118	6.3470		7.4089	1.0619
H7	3.6265	4.8443	2.2737	6.1971	1.0619	7.4089		8.4708
H8	4.8443	3.6265	6.1971	2.2737	7.4089	1.0619	8.4708

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: B1B95/3-21G

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	-0.538
2	C	-0.538
3	C	0.306
4	C	0.306
5	C	-0.084
6	C	-0.084
7	H	0.316
8	H	0.316

<r²>	225.063
(<r²>)^1/2	15.002

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)