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	hartrees
Energy at 0K	-229.619254
Energy at 298.15K	-229.617293
HF Energy	-229.619254
Nuclear repulsion energy	144.263086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3479	3326	0.00
2	Σ_g	2391	2286	0.00
3	Σ_g	2157	2063	0.00
4	Σ_g	631	603	0.00
5	Σ_u	3478	3325	246.11
6	Σ_u	2265	2165	2.90
7	Σ_u	1192	1140	2.82
8	Π_g	673	643	0.00
8	Π_g	673	643	0.00
9	Π_g	561	536	0.00
9	Π_g	561	536	0.00
10	Π_g	266	255	0.00
10	Π_g	266	255	0.00
11	Π_u	675	645	84.53
11	Π_u	675	645	84.53
12	Π_u	484	462	5.33
12	Π_u	484	462	5.33
13	Π_u	102	98	5.09
13	Π_u	102	98	5.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.602
C2	0.000	0.000	-0.602
C3	0.000	0.000	1.968
C4	0.000	0.000	-1.968
C5	0.000	0.000	3.166
C6	0.000	0.000	-3.166
H7	0.000	0.000	4.227
H8	0.000	0.000	-4.227

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2043	1.3663	2.5707	2.5637	3.7680	3.6253	4.8296
C2	1.2043		2.5707	1.3663	3.7680	2.5637	4.8296	3.6253
C3	1.3663	2.5707		3.9370	1.1974	5.1343	2.2590	6.1960
C4	2.5707	1.3663	3.9370		5.1343	1.1974	6.1960	2.2590
C5	2.5637	3.7680	1.1974	5.1343		6.3317	1.0616	7.3933
C6	3.7680	2.5637	5.1343	1.1974	6.3317		7.3933	1.0616
H7	3.6253	4.8296	2.2590	6.1960	1.0616	7.3933		8.4549
H8	4.8296	3.6253	6.1960	2.2590	7.3933	1.0616	8.4549

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: wB97X-D/cc-pVTZ

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	0.204
2	C	0.204
3	C	0.217
4	C	0.217
5	C	-0.519
6	C	-0.519
7	H	0.098
8	H	0.098

<r²>	225.033
(<r²>)^1/2	15.001

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)