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	hartrees
Energy at 0K	-226.532314
Energy at 298.15K	-226.530170
HF Energy	-226.532314
Nuclear repulsion energy	142.591185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3711	3277	0.00
2	Σ_g	2486	2195	0.00
3	Σ_g	2298	2029	0.00
4	Σ_g	651	575	0.00
5	Σ_u	3710	3276	575.95
6	Σ_u	2399	2119	99.16
7	Σ_u	1238	1093	3.74
8	Π_g	732	647	0.00
8	Π_g	732	647	0.00
9	Π_g	593	524	0.00
9	Π_g	593	524	0.00
10	Π_g	276	244	0.00
10	Π_g	276	244	0.00
11	Π_u	732	647	36.95
11	Π_u	732	647	36.95
12	Π_u	520	459	0.95
12	Π_u	520	459	0.95
13	Π_u	115	101	2.09
13	Π_u	115	101	2.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.611
C2	0.000	0.000	-0.611
C3	0.000	0.000	1.993
C4	0.000	0.000	-1.993
C5	0.000	0.000	3.205
C6	0.000	0.000	-3.205
H7	0.000	0.000	4.285
H8	0.000	0.000	-4.285

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2214	1.3828	2.6042	2.5939	3.8153	3.6743	4.8957
C2	1.2214		2.6042	1.3828	3.8153	2.5939	4.8957	3.6743
C3	1.3828	2.6042		3.9870	1.2111	5.1981	2.2915	6.2785
C4	2.6042	1.3828	3.9870		5.1981	1.2111	6.2785	2.2915
C5	2.5939	3.8153	1.2111	5.1981		6.4092	1.0804	7.4896
C6	3.8153	2.5939	5.1981	1.2111	6.4092		7.4896	1.0804
H7	3.6743	4.8957	2.2915	6.2785	1.0804	7.4896		8.5700
H8	4.8957	3.6743	6.2785	2.2915	7.4896	1.0804	8.5700

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/STO-3G

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	-0.016
2	C	-0.016
3	C	-0.032
4	C	-0.032
5	C	-0.090
6	C	-0.090
7	H	0.137
8	H	0.137

<r²>	228.420
(<r²>)^1/2	15.114

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)