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	hartrees
Energy at 0K	-229.431066
Energy at 298.15K	-229.428846
HF Energy	-229.431066
Nuclear repulsion energy	143.435996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3396	3373	0.00
2	Σ_g	2221	2206	0.00
3	Σ_g	2032	2018	0.00
4	Σ_g	631	626	0.00
5	Σ_u	3396	3372	270.06
6	Σ_u	2153	2138	6.93
7	Σ_u	1201	1193	4.15
8	Π_g	589	585	0.00
8	Π_g	589	585	0.00
9	Π_g	512	508	0.00
9	Π_g	512	508	0.00
10	Π_g	265	263	0.00
10	Π_g	265	263	0.00
11	Π_u	591	587	89.46
11	Π_u	591	587	89.46
12	Π_u	467	464	0.40
12	Π_u	467	464	0.40
13	Π_u	109	108	3.94
13	Π_u	109	108	3.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.615
C2	0.000	0.000	-0.615
C3	0.000	0.000	1.965
C4	0.000	0.000	-1.965
C5	0.000	0.000	3.186
C6	0.000	0.000	-3.186
H7	0.000	0.000	4.256
H8	0.000	0.000	-4.256

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2307	1.3501	2.5808	2.5710	3.8017	3.6408	4.8715
C2	1.2307		2.5808	1.3501	3.8017	2.5710	4.8715	3.6408
C3	1.3501	2.5808		3.9310	1.2208	5.1518	2.2907	6.2216
C4	2.5808	1.3501	3.9310		5.1518	1.2208	6.2216	2.2907
C5	2.5710	3.8017	1.2208	5.1518		6.3726	1.0699	7.4425
C6	3.8017	2.5710	5.1518	1.2208	6.3726		7.4425	1.0699
H7	3.6408	4.8715	2.2907	6.2216	1.0699	7.4425		8.5123
H8	4.8715	3.6408	6.2216	2.2907	7.4425	1.0699	8.5123

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: PBEPBEultrafine/cc-pVTZ

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	0.189
2	C	0.189
3	C	0.194
4	C	0.194
5	C	-0.518
6	C	-0.518
7	H	0.135
8	H	0.135

<r²>	227.040
(<r²>)^1/2	15.068

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)