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	hartrees
Energy at 0K	-228.307581
Energy at 298.15K	-228.305654
HF Energy	-228.307581
Nuclear repulsion energy	143.032450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3411	3393	0.00
2	Σ_g	2246	2234	0.00
3	Σ_g	2041	2029	0.00
4	Σ_g	625	622	0.00
5	Σ_u	3412	3394	217.37
6	Σ_u	2164	2152	0.01
7	Σ_u	1187	1180	4.19
8	Π_g	730	726	0.00
8	Π_g	730	726	0.00
9	Π_g	615	611	0.00
9	Π_g	615	611	0.00
10	Π_g	257	256	0.00
10	Π_g	257	256	0.00
11	Π_u	619	615	97.13
11	Π_u	619	615	97.13
12	Π_u	496	493	2.48
12	Π_u	496	493	2.48
13	Π_u	104	104	3.62
13	Π_u	104	104	3.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.617
C2	0.000	0.000	-0.617
C3	0.000	0.000	1.970
C4	0.000	0.000	-1.970
C5	0.000	0.000	3.196
C6	0.000	0.000	-3.196
H7	0.000	0.000	4.265
H8	0.000	0.000	-4.265

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2344	1.3533	2.5876	2.5791	3.8134	3.6474	4.8818
C2	1.2344		2.5876	1.3533	3.8134	2.5791	4.8818	3.6474
C3	1.3533	2.5876		3.9409	1.2258	5.1667	2.2941	6.2350
C4	2.5876	1.3533	3.9409		5.1667	1.2258	6.2350	2.2941
C5	2.5791	3.8134	1.2258	5.1667		6.3925	1.0683	7.4608
C6	3.8134	2.5791	5.1667	1.2258	6.3925		7.4608	1.0683
H7	3.6474	4.8818	2.2941	6.2350	1.0683	7.4608		8.5292
H8	4.8818	3.6474	6.2350	2.2941	7.4608	1.0683	8.5292

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/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	-0.408
2	C	-0.408
3	C	0.297
4	C	0.297
5	C	-0.146
6	C	-0.146
7	H	0.257
8	H	0.257

<r²>	227.971
(<r²>)^1/2	15.099

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)