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	hartrees
Energy at 0K	-229.732398
Energy at 298.15K	-229.730446
HF Energy	-229.732398
Nuclear repulsion energy	144.261602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3464	3352	0.00
2	Σ_g	2298	2224	0.00
3	Σ_g	2107	2039	0.00
4	Σ_g	635	615	0.00
5	Σ_u	3464	3352	268.63
6	Σ_u	2218	2146	10.29
7	Σ_u	1206	1166	4.05
8	Π_g	654	633	0.00
8	Π_g	654	633	0.00
9	Π_g	548	530	0.00
9	Π_g	548	530	0.00
10	Π_g	276	267	0.00
10	Π_g	276	267	0.00
11	Π_u	655	633	84.23
11	Π_u	655	633	84.23
12	Π_u	485	470	3.91
12	Π_u	485	470	3.91
13	Π_u	112	108	4.30
13	Π_u	112	108	4.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.607
C2	0.000	0.000	-0.607
C3	0.000	0.000	1.962
C4	0.000	0.000	-1.962
C5	0.000	0.000	3.169
C6	0.000	0.000	-3.169
H7	0.000	0.000	4.230
H8	0.000	0.000	-4.230

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2146	1.3546	2.5692	2.5613	3.7759	3.6228	4.8374
C2	1.2146		2.5692	1.3546	3.7759	2.5613	4.8374	3.6228
C3	1.3546	2.5692		3.9238	1.2067	5.1305	2.2682	6.1920
C4	2.5692	1.3546	3.9238		5.1305	1.2067	6.1920	2.2682
C5	2.5613	3.7759	1.2067	5.1305		6.3373	1.0615	7.3988
C6	3.7759	2.5613	5.1305	1.2067	6.3373		7.3988	1.0615
H7	3.6228	4.8374	2.2682	6.1920	1.0615	7.3988		8.4603
H8	4.8374	3.6228	6.1920	2.2682	7.3988	1.0615	8.4603

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: B3LYPultrafine/aug-cc-pVTZ

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	1.649
2	C	1.649
3	C	-0.301
4	C	-0.301
5	C	-1.573
6	C	-1.573
7	H	0.226
8	H	0.226

<r²>	225.241
(<r²>)^1/2	15.008

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)