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	hartrees
Energy at 0K	-229.428184
Energy at 298.15K	-229.426355
HF Energy	-229.428184
Nuclear repulsion energy	144.114203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3491	3353	0.00
2	Σ_g	2334	2241	0.00
3	Σ_g	2121	2037	0.00
4	Σ_g	643	617	0.00
5	Σ_u	3491	3353	266.57
6	Σ_u	2242	2153	1.08
7	Σ_u	1223	1174	3.47
8	Π_g	665	639	0.00
8	Π_g	665	639	0.00
9	Π_g	606	582	0.00
9	Π_g	606	582	0.00
10	Π_g	279	268	0.00
10	Π_g	279	268	0.00
11	Π_u	667	641	81.27
11	Π_u	667	641	81.27
12	Π_u	495	475	4.21
12	Π_u	495	475	4.21
13	Π_u	114	110	4.29
13	Π_u	114	110	4.29

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		1.2168	1.3543	2.5711	2.5632	3.7800	3.6271	4.8439
C2	1.2168		2.5711	1.3543	3.7800	2.5632	4.8439	3.6271
C3	1.3543	2.5711		3.9254	1.2089	5.1343	2.2728	6.1982
C4	2.5711	1.3543	3.9254		5.1343	1.2089	6.1982	2.2728
C5	2.5632	3.7800	1.2089	5.1343		6.3433	1.0639	7.4071
C6	3.7800	2.5632	5.1343	1.2089	6.3433		7.4071	1.0639
H7	3.6271	4.8439	2.2728	6.1982	1.0639	7.4071		8.4710
H8	4.8439	3.6271	6.1982	2.2728	7.4071	1.0639	8.4710

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	-0.032
2	C	-0.032
3	C	-0.186
4	C	-0.186
5	C	0.091
6	C	0.091
7	H	0.127
8	H	0.127

<r²>	225.067
(<r²>)^1/2	15.002

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)