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	hartrees
Energy at 0K	-229.589390
Energy at 298.15K	-229.587140
HF Energy	-229.589390
Nuclear repulsion energy	144.019199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3473	3343	0.00
2	Σ_g	2320	2234	0.00
3	Σ_g	2110	2031	0.00
4	Σ_g	639	616	0.00
5	Σ_u	3473	3344	212.14
6	Σ_u	2230	2147	1.27
7	Σ_u	1216	1171	3.58
8	Π_g	620	597	0.00
8	Π_g	620	597	0.00
9	Π_g	457	440	0.00
9	Π_g	457	440	0.00
10	Π_g	276	265	0.00
10	Π_g	276	265	0.00
11	Π_u	591	569	90.31
11	Π_u	591	569	90.31
12	Π_u	467	450	0.68
12	Π_u	467	450	0.68
13	Π_u	113	109	4.10
13	Π_u	113	109	4.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.609
C2	0.000	0.000	-0.609
C3	0.000	0.000	1.963
C4	0.000	0.000	-1.963
C5	0.000	0.000	3.174
C6	0.000	0.000	-3.174
H7	0.000	0.000	4.239
H8	0.000	0.000	-4.239

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2181	1.3544	2.5725	2.5646	3.7827	3.6295	4.8476
C2	1.2181		2.5725	1.3544	3.7827	2.5646	4.8476	3.6295
C3	1.3544	2.5725		3.9269	1.2102	5.1371	2.2751	6.2020
C4	2.5725	1.3544	3.9269		5.1371	1.2102	6.2020	2.2751
C5	2.5646	3.7827	1.2102	5.1371		6.3473	1.0649	7.4122
C6	3.7827	2.5646	5.1371	1.2102	6.3473		7.4122	1.0649
H7	3.6295	4.8476	2.2751	6.2020	1.0649	7.4122		8.4771
H8	4.8476	3.6295	6.2020	2.2751	7.4122	1.0649	8.4771

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: B3PW91/6-311G*

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	-0.041
2	C	-0.041
3	C	-0.281
4	C	-0.281
5	C	0.034
6	C	0.034
7	H	0.288
8	H	0.288

<r²>	225.249
(<r²>)^1/2	15.008

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)