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	hartrees
Energy at 0K	-228.072427
Energy at 298.15K
HF Energy	-227.882850
Nuclear repulsion energy	143.338960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3493	3493	0.00
2	Σ_g	2309	2309	0.00
3	Σ_g	2078	2078	0.00
4	Σ_g	625	625	0.00
5	Σ_u	3494	3494	201.29
6	Σ_u	2197	2197	1.15
7	Σ_u	1179	1179	2.70
8	Π_g	649	649	0.00
8	Π_g	649	649	0.00
9	Π_g	234	234	0.00
9	Π_g	234	234	0.00
10	Π_g	344i	344i	0.00
10	Π_g	344i	344i	0.00
11	Π_u	637	637	105.00
11	Π_u	637	637	105.00
12	Π_u	346	346	1.38
12	Π_u	346	346	1.38
13	Π_u	102	102	3.51
13	Π_u	102	102	3.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.612
C2	0.000	0.000	-0.612
C3	0.000	0.000	1.972
C4	0.000	0.000	-1.972
C5	0.000	0.000	3.190
C6	0.000	0.000	-3.190
H7	0.000	0.000	4.252
H8	0.000	0.000	-4.252

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2238	1.3599	2.5837	2.5786	3.8024	3.6404	4.8642
C2	1.2238		2.5837	1.3599	3.8024	2.5786	4.8642	3.6404
C3	1.3599	2.5837		3.9435	1.2187	5.1622	2.2805	6.2240
C4	2.5837	1.3599	3.9435		5.1622	1.2187	6.2240	2.2805
C5	2.5786	3.8024	1.2187	5.1622		6.3809	1.0618	7.4427
C6	3.8024	2.5786	5.1622	1.2187	6.3809		7.4427	1.0618
H7	3.6404	4.8642	2.2805	6.2240	1.0618	7.4427		8.5045
H8	4.8642	3.6404	6.2240	2.2805	7.4427	1.0618	8.5045

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: B2PLYP/3-21G

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	-0.555
2	C	-0.555
3	C	0.280
4	C	0.280
5	C	-0.039
6	C	-0.039
7	H	0.314
8	H	0.314

<r²>	227.479
(<r²>)^1/2	15.082

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)