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	hartrees
Energy at 0K	-229.347111
Energy at 298.15K	-229.344994
HF Energy	-229.347111
Nuclear repulsion energy	142.696346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3422	3365	0.00
2	Σ_g	2239	2202	0.00
3	Σ_g	2043	2009	0.00
4	Σ_g	637	627	0.00
5	Σ_u	3422	3366	249.03
6	Σ_u	2169	2133	1.26
7	Σ_u	1215	1195	3.92
8	Π_g	689	678	0.00
8	Π_g	689	678	0.00
9	Π_g	476	468	0.00
9	Π_g	476	468	0.00
10	Π_g	282	277	0.00
10	Π_g	282	277	0.00
11	Π_u	574	565	0.28
11	Π_u	574	565	0.28
12	Π_u	504	496	102.86
12	Π_u	504	496	102.86
13	Π_u	116	114	3.43
13	Π_u	116	114	3.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.620
C2	0.000	0.000	-0.620
C3	0.000	0.000	1.974
C4	0.000	0.000	-1.974
C5	0.000	0.000	3.203
C6	0.000	0.000	-3.203
H7	0.000	0.000	4.277
H8	0.000	0.000	-4.277

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2393	1.3546	2.5939	2.5834	3.8226	3.6576	4.8969
C2	1.2393		2.5939	1.3546	3.8226	2.5834	4.8969	3.6576
C3	1.3546	2.5939		3.9485	1.2288	5.1773	2.3030	6.2515
C4	2.5939	1.3546	3.9485		5.1773	1.2288	6.2515	2.3030
C5	2.5834	3.8226	1.2288	5.1773		6.4060	1.0742	7.4803
C6	3.8226	2.5834	5.1773	1.2288	6.4060		7.4803	1.0742
H7	3.6576	4.8969	2.3030	6.2515	1.0742	7.4803		8.5545
H8	4.8969	3.6576	6.2515	2.3030	7.4803	1.0742	8.5545

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/6-31G*

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	0.293
2	C	0.293
3	C	0.512
4	C	0.512
5	C	-1.049
6	C	-1.049
7	H	0.244
8	H	0.244

<r²>	228.398
(<r²>)^1/2	15.113

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)