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	hartrees
Energy at 0K	-229.363238
Energy at 298.15K	-229.361533
HF Energy	-229.363238
Nuclear repulsion energy	142.593004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3415	3376	0.00
2	Σ_g	2229	2204	0.00
3	Σ_g	2031	2007	0.00
4	Σ_g	635	628	0.00
5	Σ_u	3415	3376	294.59
6	Σ_u	2158	2133	12.26
7	Σ_u	1211	1197	5.64
8	Π_g	801	791	0.00
8	Π_g	801	791	0.00
9	Π_g	578	571	0.00
9	Π_g	578	571	0.00
10	Π_g	289	286	0.00
10	Π_g	289	286	0.00
11	Π_u	631	624	56.87
11	Π_u	631	624	56.87
12	Π_u	554	548	80.97
12	Π_u	554	548	80.97
13	Π_u	114	113	4.81
13	Π_u	114	113	4.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.620
C2	0.000	0.000	-0.620
C3	0.000	0.000	1.975
C4	0.000	0.000	-1.975
C5	0.000	0.000	3.206
C6	0.000	0.000	-3.206
H7	0.000	0.000	4.280
H8	0.000	0.000	-4.280

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2402	1.3550	2.5952	2.5855	3.8257	3.6595	4.8997
C2	1.2402		2.5952	1.3550	3.8257	2.5855	4.8997	3.6595
C3	1.3550	2.5952		3.9502	1.2305	5.1807	2.3045	6.2547
C4	2.5952	1.3550	3.9502		5.1807	1.2305	6.2547	2.3045
C5	2.5855	3.8257	1.2305	5.1807		6.4112	1.0740	7.4852
C6	3.8257	2.5855	5.1807	1.2305	6.4112		7.4852	1.0740
H7	3.6595	4.8997	2.3045	6.2547	1.0740	7.4852		8.5591
H8	4.8997	3.6595	6.2547	2.3045	7.4852	1.0740	8.5591

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/6-31+G**

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	0.206
2	C	0.206
3	C	0.696
4	C	0.696
5	C	-1.179
6	C	-1.179
7	H	0.278
8	H	0.278

<r²>	229.582
(<r²>)^1/2	15.152

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)