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	hartrees
Energy at 0K	-192.395800
Energy at 298.15K
HF Energy	-191.591320
Nuclear repulsion energy	122.020114

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.279
C3	0.000	0.000	-1.279
C4	0.000	0.000	2.593
C5	0.000	0.000	-2.593
H6	0.000	0.929	3.148
H7	0.000	-0.929	3.148
H8	0.929	0.000	-3.148
H9	-0.929	0.000	-3.148

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2789	1.2789	2.5930	2.5930	3.2825	3.2825	3.2825	3.2825
C2	1.2789		2.5578	1.3141	3.8719	2.0875	2.0875	4.5237	4.5237
C3	1.2789	2.5578		3.8719	1.3141	4.5237	4.5237	2.0875	2.0875
C4	2.5930	1.3141	3.8719		5.1859	1.0823	1.0823	5.8160	5.8160
C5	2.5930	3.8719	1.3141	5.1859		5.8160	5.8160	1.0823	1.0823
H6	3.2825	2.0875	4.5237	1.0823	5.8160		1.8577	6.4323	6.4323
H7	3.2825	2.0875	4.5237	1.0823	5.8160	1.8577		6.4323	6.4323
H8	3.2825	4.5237	2.0875	5.8160	1.0823	6.4323	6.4323		1.8577
H9	3.2825	4.5237	2.0875	5.8160	1.0823	6.4323	6.4323	1.8577

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	H6	120.878
C2	C4	H7	120.878	C3	C5	H8	120.878
C3	C5	H9	120.878	H6	C4	H7	118.244
H8	C5	H9	118.244

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: CCSD/aug-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
	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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All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: CCSD/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)