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	hartrees
Energy at 0K	-228.274069
Energy at 298.15K	-228.272582
HF Energy	-228.274069
Nuclear repulsion energy	143.337398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3402	3351	0.00
2	Σ_g	2271	2237	0.00
3	Σ_g	2054	2024	0.00
4	Σ_g	648	638	0.00
5	Σ_u	3402	3351	353.79
6	Σ_u	2191	2158	7.62
7	Σ_u	1236	1218	5.33
8	Π_g	915	902	0.00
8	Π_g	915	902	0.00
9	Π_g	598	589	0.00
9	Π_g	598	589	0.00
10	Π_g	303	298	0.00
10	Π_g	303	298	0.00
11	Π_u	699	689	52.19
11	Π_u	699	689	52.19
12	Π_u	561	553	94.74
12	Π_u	561	553	94.74
13	Π_u	116	114	5.39
13	Π_u	116	114	5.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.618
C2	0.000	0.000	-0.618
C3	0.000	0.000	1.962
C4	0.000	0.000	-1.962
C5	0.000	0.000	3.187
C6	0.000	0.000	-3.187
H7	0.000	0.000	4.264
H8	0.000	0.000	-4.264

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2350	1.3446	2.5797	2.5700	3.8050	3.6467	4.8817
C2	1.2350		2.5797	1.3446	3.8050	2.5700	4.8817	3.6467
C3	1.3446	2.5797		3.9243	1.2253	5.1496	2.3020	6.2263
C4	2.5797	1.3446	3.9243		5.1496	1.2253	6.2263	2.3020
C5	2.5700	3.8050	1.2253	5.1496		6.3749	1.0767	7.4517
C6	3.8050	2.5700	5.1496	1.2253	6.3749		7.4517	1.0767
H7	3.6467	4.8817	2.3020	6.2263	1.0767	7.4517		8.5284
H8	4.8817	3.6467	6.2263	2.3020	7.4517	1.0767	8.5284

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: LSDA/6-31+G**

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	0.290
2	C	0.290
3	C	0.493
4	C	0.493
5	C	-1.093
6	C	-1.093
7	H	0.311
8	H	0.311

<r²>	227.115
(<r²>)^1/2	15.070

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: LSDA/6-31+G**

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)