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	hartrees
Energy at 0K	-229.614125
Energy at 298.15K	-229.612198
HF Energy	-229.614125
Nuclear repulsion energy	144.411212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	3497	3347	0.00
2	Σ_g	2348	2247	0.00
3	Σ_g	2139	2047	0.00
4	Σ_g	641	614	0.00
5	Σ_u	3497	3347	271.39
6	Σ_u	2254	2157	4.48
7	Σ_u	1217	1165	3.49
8	Π_g	668	639	0.00
8	Π_g	668	639	0.00
9	Π_g	553	529	0.00
9	Π_g	553	529	0.00
10	Π_g	275	263	0.00
10	Π_g	275	263	0.00
11	Π_u	667	638	97.27
11	Π_u	667	638	97.27
12	Π_u	485	464	3.65
12	Π_u	485	464	3.65
13	Π_u	112	107	4.53
13	Π_u	112	107	4.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.606
C2	0.000	0.000	-0.606
C3	0.000	0.000	1.960
C4	0.000	0.000	-1.960
C5	0.000	0.000	3.165
C6	0.000	0.000	-3.165
H7	0.000	0.000	4.227
H8	0.000	0.000	-4.227

	C1	C2	C3	C4	C5	C6	H7	H8
C1		1.2123	1.3539	2.5662	2.5590	3.7714	3.6206	4.8329
C2	1.2123		2.5662	1.3539	3.7714	2.5590	4.8329	3.6206
C3	1.3539	2.5662		3.9201	1.2051	5.1253	2.2667	6.1868
C4	2.5662	1.3539	3.9201		5.1253	1.2051	6.1868	2.2667
C5	2.5590	3.7714	1.2051	5.1253		6.3304	1.0616	7.3920
C6	3.7714	2.5590	5.1253	1.2051	6.3304		7.3920	1.0616
H7	3.6206	4.8329	2.2667	6.1868	1.0616	7.3920		8.4535
H8	4.8329	3.6206	6.1868	2.2667	7.3920	1.0616	8.4535

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/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken
1	C	0.074
2	C	0.074
3	C	-0.130
4	C	-0.130
5	C	-0.130
6	C	-0.130
7	H	0.187
8	H	0.187

<r²>	224.412
(<r²>)^1/2	14.980

All results from a given calculation for C6H2 (hexatriyne)

using model chemistry: B1B95/TZVP

States and conformations

All results from a given calculation for C₆H₂ (hexatriyne)