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	hartrees
Energy at 0K	-228.275653
Energy at 298.15K	-228.274109
HF Energy	-228.275653
Nuclear repulsion energy	143.843097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3489	3348	0.00
2	Σ_g	2357	2262	0.00
3	Σ_g	2122	2036	0.00
4	Σ_g	639	613	0.00
5	Σ_u	3490	3348	230.68
6	Σ_u	2247	2156	0.20
7	Σ_u	1209	1159	3.92
8	Π_g	895	859	0.00
8	Π_g	895	859	0.00
9	Π_g	707	678	0.00
9	Π_g	707	678	0.00
10	Π_g	266	255	0.00
10	Π_g	266	255	0.00
11	Π_u	727	698	106.17
11	Π_u	727	698	106.17
12	Π_u	529	507	9.87
12	Π_u	529	507	9.87
13	Π_u	107	103	4.61
13	Π_u	107	103	4.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.611
C2	0.000	0.000	-0.611
C3	0.000	0.000	1.963
C4	0.000	0.000	-1.963
C5	0.000	0.000	3.178
C6	0.000	0.000	-3.178
H7	0.000	0.000	4.242
H8	0.000	0.000	-4.242

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2211	1.3528	2.5739	2.5676	3.7887	3.6313	4.8524
C2	1.2211		2.5739	1.3528	3.7887	2.5676	4.8524	3.6313
C3	1.3528	2.5739		3.9267	1.2148	5.1415	2.2785	6.2052
C4	2.5739	1.3528	3.9267		5.1415	1.2148	6.2052	2.2785
C5	2.5676	3.7887	1.2148	5.1415		6.3563	1.0637	7.4199
C6	3.7887	2.5676	5.1415	1.2148	6.3563		7.4199	1.0637
H7	3.6313	4.8524	2.2785	6.2052	1.0637	7.4199		8.4836
H8	4.8524	3.6313	6.2052	2.2785	7.4199	1.0637	8.4836

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: B3PW91/3-21G*

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	-0.526
2	C	-0.526
3	C	0.288
4	C	0.288
5	C	-0.093
6	C	-0.093
7	H	0.331
8	H	0.331

<r²>	225.629
(<r²>)^1/2	15.021

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)