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	hartrees
Energy at 0K	-229.437239
Energy at 298.15K	-229.435022
HF Energy	-229.437239
Nuclear repulsion energy	143.371185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3402	3361	0.00
2	Σ_g	2221	2194	0.00
3	Σ_g	2028	2003	0.00
4	Σ_g	631	624	0.00
5	Σ_u	3402	3361	270.80
6	Σ_u	2151	2125	9.73
7	Σ_u	1204	1190	4.69
8	Π_g	597	590	0.00
8	Π_g	597	590	0.00
9	Π_g	509	503	0.00
9	Π_g	509	503	0.00
10	Π_g	269	266	0.00
10	Π_g	269	266	0.00
11	Π_u	594	587	91.89
11	Π_u	594	587	91.89
12	Π_u	466	460	0.95
12	Π_u	466	460	0.95
13	Π_u	110	109	4.05
13	Π_u	110	109	4.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.613
C2	0.000	0.000	-0.613
C3	0.000	0.000	1.970
C4	0.000	0.000	-1.970
C5	0.000	0.000	3.188
C6	0.000	0.000	-3.188
H7	0.000	0.000	4.258
H8	0.000	0.000	-4.258

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2258	1.3572	2.5830	2.5752	3.8010	3.6449	4.8707
C2	1.2258		2.5830	1.3572	3.8010	2.5752	4.8707	3.6449
C3	1.3572	2.5830		3.9402	1.2180	5.1582	2.2877	6.2279
C4	2.5830	1.3572	3.9402		5.1582	1.2180	6.2279	2.2877
C5	2.5752	3.8010	1.2180	5.1582		6.3762	1.0697	7.4459
C6	3.8010	2.5752	5.1582	1.2180	6.3762		7.4459	1.0697
H7	3.6449	4.8707	2.2877	6.2279	1.0697	7.4459		8.5156
H8	4.8707	3.6449	6.2279	2.2877	7.4459	1.0697	8.5156

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: PBEPBE/Def2TZVPP

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	-0.053
2	C	-0.053
3	C	-0.123
4	C	-0.123
5	C	-0.058
6	C	-0.058
7	H	0.234
8	H	0.234

<r²>	227.325
(<r²>)^1/2	15.077

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)