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	hartrees
Energy at 0K	-229.365541
Energy at 298.15K	-229.363575
HF Energy	-229.365541
Nuclear repulsion energy	142.252298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3414	3395	0.00
2	Σ_g	2239	2226	0.00
3	Σ_g	2037	2025	0.00
4	Σ_g	637	633	0.00
5	Σ_u	3415	3395	295.70
6	Σ_u	2166	2153	3.11
7	Σ_u	1216	1209	4.19
8	Π_g	618	615	0.00
8	Π_g	618	615	0.00
9	Π_g	592	589	0.00
9	Π_g	592	589	0.00
10	Π_g	278	277	0.00
10	Π_g	278	277	0.00
11	Π_u	598	595	83.23
11	Π_u	598	595	83.23
12	Π_u	507	504	1.36
12	Π_u	507	504	1.36
13	Π_u	112	112	3.62
13	Π_u	112	112	3.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.622
C2	0.000	0.000	-0.622
C3	0.000	0.000	1.979
C4	0.000	0.000	-1.979
C5	0.000	0.000	3.213
C6	0.000	0.000	-3.213
H7	0.000	0.000	4.292
H8	0.000	0.000	-4.292

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2432	1.3576	2.6008	2.5912	3.8344	3.6705	4.9137
C2	1.2432		2.6008	1.3576	3.8344	2.5912	4.9137	3.6705
C3	1.3576	2.6008		3.9584	1.2336	5.1920	2.3129	6.2713
C4	2.6008	1.3576	3.9584		5.1920	1.2336	6.2713	2.3129
C5	2.5912	3.8344	1.2336	5.1920		6.4256	1.0794	7.5049
C6	3.8344	2.5912	5.1920	1.2336	6.4256		7.5049	1.0794
H7	3.6705	4.9137	2.3129	6.2713	1.0794	7.5049		8.5843
H8	4.9137	3.6705	6.2713	2.3129	7.5049	1.0794	8.5843

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: PBEPBEultrafine/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	0.266
2	C	0.266
3	C	0.440
4	C	0.440
5	C	-0.688
6	C	-0.688
7	H	-0.018
8	H	-0.018

<r²>	230.094
(<r²>)^1/2	15.169

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)