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	hartrees
Energy at 0K	-229.590793
Energy at 298.15K	-229.588763
HF Energy	-229.590793
Nuclear repulsion energy	144.202589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3522	3362	0.00
2	Σ_g	2354	2247	0.00
3	Σ_g	2141	2044	0.00
4	Σ_g	644	615	0.00
5	Σ_u	3522	3362	267.08
6	Σ_u	2259	2157	0.18
7	Σ_u	1222	1167	1.92
8	Π_g	635	607	0.00
8	Π_g	635	607	0.00
9	Π_g	518	495	0.00
9	Π_g	518	495	0.00
10	Π_g	280	268	0.00
10	Π_g	280	268	0.00
11	Π_u	621	593	82.58
11	Π_u	621	593	82.58
12	Π_u	497	475	0.02
12	Π_u	497	475	0.02
13	Π_u	114	109	3.72
13	Π_u	114	109	3.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.608
C2	0.000	0.000	-0.608
C3	0.000	0.000	1.962
C4	0.000	0.000	-1.962
C5	0.000	0.000	3.170
C6	0.000	0.000	-3.170
H7	0.000	0.000	4.232
H8	0.000	0.000	-4.232

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2155	1.3543	2.5699	2.5621	3.7776	3.6245	4.8401
C2	1.2155		2.5699	1.3543	3.7776	2.5621	4.8401	3.6245
C3	1.3543	2.5699		3.9242	1.2077	5.1319	2.2702	6.1944
C4	2.5699	1.3543	3.9242		5.1319	1.2077	6.1944	2.2702
C5	2.5621	3.7776	1.2077	5.1319		6.3397	1.0625	7.4021
C6	3.7776	2.5621	5.1319	1.2077	6.3397		7.4021	1.0625
H7	3.6245	4.8401	2.2702	6.1944	1.0625	7.4021		8.4646
H8	4.8401	3.6245	6.1944	2.2702	7.4021	1.0625	8.4646

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: mPW1PW91/6-31G(2df,p)

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	0.306
2	C	0.306
3	C	0.123
4	C	0.123
5	C	-0.648
6	C	-0.648
7	H	0.219
8	H	0.219

<r²>	224.338
(<r²>)^1/2	14.978

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)