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	hartrees
Energy at 0K	-228.118996
Energy at 298.15K	-228.117752
HF Energy	-228.118996
Nuclear repulsion energy	143.760569

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3682	3316	0.00
2	Σ_g	2586	2328	0.00
3	Σ_g	2271	2045	0.00
4	Σ_g	649	585	0.00
5	Σ_u	3682	3316	226.96
6	Σ_u	2399	2160	4.66
7	Σ_u	1235	1112	2.76
8	Π_g	853	768	0.00
8	Π_g	853	768	0.00
9	Π_g	679	612	0.00
9	Π_g	679	612	0.00
10	Π_g	317	286	0.00
10	Π_g	317	286	0.00
11	Π_u	855	770	127.37
11	Π_u	855	770	127.37
12	Π_u	561	505	12.10
12	Π_u	561	505	12.10
13	Π_u	133	120	6.50
13	Π_u	133	120	6.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.601
C2	0.000	0.000	-0.601
C3	0.000	0.000	1.982
C4	0.000	0.000	-1.982
C5	0.000	0.000	3.183
C6	0.000	0.000	-3.183
H7	0.000	0.000	4.236
H8	0.000	0.000	-4.236

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2010	1.3817	2.5828	2.5825	3.7835	3.6359	4.8369
C2	1.2010		2.5828	1.3817	3.7835	2.5825	4.8369	3.6359
C3	1.3817	2.5828		3.9645	1.2008	5.1653	2.2542	6.2187
C4	2.5828	1.3817	3.9645		5.1653	1.2008	6.2187	2.2542
C5	2.5825	3.7835	1.2008	5.1653		6.3660	1.0534	7.4194
C6	3.7835	2.5825	5.1653	1.2008	6.3660		7.4194	1.0534
H7	3.6359	4.8369	2.2542	6.2187	1.0534	7.4194		8.4729
H8	4.8369	3.6359	6.2187	2.2542	7.4194	1.0534	8.4729

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: HF/SDD

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	0.011
2	C	0.011
3	C	0.088
4	C	0.088
5	C	-0.372
6	C	-0.372
7	H	0.273
8	H	0.273

<r²>	227.377
(<r²>)^1/2	15.079

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)