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	hartrees
Energy at 0K	-229.422307
Energy at 298.15K	-229.420078
HF Energy	-229.422307
Nuclear repulsion energy	144.108230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3486	3345	0.00
2	Σ_g	2335	2241	0.00
3	Σ_g	2122	2036	0.00
4	Σ_g	643	617	0.00
5	Σ_u	3486	3345	215.87
6	Σ_u	2243	2153	0.84
7	Σ_u	1223	1173	3.43
8	Π_g	625	600	0.00
8	Π_g	625	600	0.00
9	Π_g	453	434	0.00
9	Π_g	453	434	0.00
10	Π_g	278	266	0.00
10	Π_g	278	266	0.00
11	Π_u	597	573	90.55
11	Π_u	597	573	90.55
12	Π_u	470	451	0.58
12	Π_u	470	451	0.58
13	Π_u	114	109	4.15
13	Π_u	114	109	4.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.608
C2	0.000	0.000	-0.608
C3	0.000	0.000	1.963
C4	0.000	0.000	-1.963
C5	0.000	0.000	3.172
C6	0.000	0.000	-3.172
H7	0.000	0.000	4.236
H8	0.000	0.000	-4.236

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2167	1.3542	2.5709	2.5633	3.7800	3.6280	4.8447
C2	1.2167		2.5709	1.3542	3.7800	2.5633	4.8447	3.6280
C3	1.3542	2.5709		3.9250	1.2091	5.1341	2.2738	6.1988
C4	2.5709	1.3542	3.9250		5.1341	1.2091	6.1988	2.2738
C5	2.5633	3.7800	1.2091	5.1341		6.3433	1.0647	7.4080
C6	3.7800	2.5633	5.1341	1.2091	6.3433		7.4080	1.0647
H7	3.6280	4.8447	2.2738	6.1988	1.0647	7.4080		8.4727
H8	4.8447	3.6280	6.1988	2.2738	7.4080	1.0647	8.4727

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: HSEh1PBE/6-311G*

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	-0.022
2	C	-0.022
3	C	-0.305
4	C	-0.305
5	C	0.031
6	C	0.031
7	H	0.295
8	H	0.295

<r²>	225.025
(<r²>)^1/2	15.001

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)