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	hartrees
Energy at 0K	-229.705401
Energy at 298.15K	-229.703478
HF Energy	-229.705401
Nuclear repulsion energy	144.035445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3475	3359	0.00
2	Σ_g	2307	2231	0.00
3	Σ_g	2107	2037	0.00
4	Σ_g	636	615	0.00
5	Σ_u	3475	3360	259.49
6	Σ_u	2222	2148	1.44
7	Σ_u	1209	1169	3.37
8	Π_g	651	629	0.00
8	Π_g	651	629	0.00
9	Π_g	571	552	0.00
9	Π_g	571	552	0.00
10	Π_g	278	269	0.00
10	Π_g	278	269	0.00
11	Π_u	650	628	83.19
11	Π_u	650	628	83.19
12	Π_u	488	471	2.37
12	Π_u	488	471	2.37
13	Π_u	114	110	3.86
13	Π_u	114	110	3.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.609
C2	0.000	0.000	-0.609
C3	0.000	0.000	1.965
C4	0.000	0.000	-1.965
C5	0.000	0.000	3.174
C6	0.000	0.000	-3.174
H7	0.000	0.000	4.236
H8	0.000	0.000	-4.236

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2173	1.3560	2.5733	2.5650	3.7824	3.6275	4.8448
C2	1.2173		2.5733	1.3560	3.7824	2.5650	4.8448	3.6275
C3	1.3560	2.5733		3.9293	1.2091	5.1383	2.2715	6.2008
C4	2.5733	1.3560	3.9293		5.1383	1.2091	6.2008	2.2715
C5	2.5650	3.7824	1.2091	5.1383		6.3474	1.0625	7.4099
C6	3.7824	2.5650	5.1383	1.2091	6.3474		7.4099	1.0625
H7	3.6275	4.8448	2.2715	6.2008	1.0625	7.4099		8.4723
H8	4.8448	3.6275	6.2008	2.2715	7.4099	1.0625	8.4723

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: B3LYP/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	-0.082
2	C	-0.082
3	C	-0.248
4	C	-0.248
5	C	0.190
6	C	0.190
7	H	0.139
8	H	0.139

<r²>	225.529
(<r²>)^1/2	15.018

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)