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	hartrees
Energy at 0K	-229.555104
Energy at 298.15K	-229.553695
HF Energy	-229.555104
Nuclear repulsion energy	143.529332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3494	3342	0.00
2	Σ_g	2333	2232	0.00
3	Σ_g	2123	2031	0.00
4	Σ_g	642	614	0.00
5	Σ_u	3494	3342	273.46
6	Σ_u	2240	2143	6.97
7	Σ_u	1219	1166	4.21
8	Π_g	878	840	0.00
8	Π_g	878	840	0.00
9	Π_g	656	628	0.00
9	Π_g	656	628	0.00
10	Π_g	298	285	0.00
10	Π_g	298	285	0.00
11	Π_u	715	684	88.48
11	Π_u	715	684	88.48
12	Π_u	586	560	46.79
12	Π_u	586	560	46.79
13	Π_u	117	112	4.89
13	Π_u	117	112	4.89

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	1.970
C4	0.000	0.000	-1.970
C5	0.000	0.000	3.185
C6	0.000	0.000	-3.185
H7	0.000	0.000	4.251
H8	0.000	0.000	-4.251

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2222	1.3592	2.5813	2.5739	3.7961	3.6399	4.8620
C2	1.2222		2.5813	1.3592	3.7961	2.5739	4.8620	3.6399
C3	1.3592	2.5813		3.9405	1.2147	5.1553	2.2807	6.2212
C4	2.5813	1.3592	3.9405		5.1553	1.2147	6.2212	2.2807
C5	2.5739	3.7961	1.2147	5.1553		6.3700	1.0660	7.4360
C6	3.7961	2.5739	5.1553	1.2147	6.3700		7.4360	1.0660
H7	3.6399	4.8620	2.2807	6.2212	1.0660	7.4360		8.5019
H8	4.8620	3.6399	6.2212	2.2807	7.4360	1.0660	8.5019

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: B1B95/6-31+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	0.120
2	C	0.120
3	C	0.527
4	C	0.527
5	C	-0.938
6	C	-0.938
7	H	0.291
8	H	0.291

<r²>	226.942
(<r²>)^1/2	15.065

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)