CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2H	¹A_g

Energy calculated at CCSD(T)=FULL/6-31G*

	hartrees
Energy at 0K	-460.713344
Energy at 298.15K
HF Energy	-459.010081
Nuclear repulsion energy	588.289158

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CCSD(T)=FULL/6-31G*

Rotational Constants (cm^-1) from geometry optimized at CCSD(T)=FULL/6-31G*

A	B	C
0.09307	0.02232	0.01800

See section I.F.4 to change rotational constant units

Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.714	0.756
C2	0.714	-0.756
C3	-0.714	0.756
C4	-0.714	-0.756
C5	1.452	1.918
C6	0.697	3.126
C7	-0.697	3.126
C8	-1.452	1.918
C9	1.452	-1.918
C10	0.697	-3.126
C11	-0.697	-3.126
C12	-1.452	-1.918
H13	2.542	1.939
H14	1.226	4.080
H15	-1.226	4.080
H16	-2.542	1.939
H17	2.542	-1.939
H18	1.226	-4.080
H19	-1.226	-4.080
H20	-2.542	-1.939

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5127	1.4281	2.0803	1.3762	2.3694	2.7577	2.4579	2.7742	3.8820	4.1305	3.4414	2.1776	3.3625	3.8482	3.4645	3.2571	4.8630	5.2107	4.2273
C2	1.5127		2.0803	1.4281	2.7742	3.8820	4.1305	3.4414	1.3762	2.3694	2.7577	2.4579	3.2571	4.8630	5.2107	4.2273	2.1776	3.3625	3.8482	3.4645
C3	1.4281	2.0803		1.5127	2.4579	2.7577	2.3694	1.3762	3.4414	4.1305	3.8820	2.7742	3.4645	3.8482	3.3625	2.1776	4.2273	5.2107	4.8630	3.2571
C4	2.0803	1.4281	1.5127		3.4414	4.1305	3.8820	2.7742	2.4579	2.7577	2.3694	1.3762	4.2273	5.2107	4.8630	3.2571	3.4645	3.8482	3.3625	2.1776
C5	1.3762	2.7742	2.4579	3.4414		1.4242	2.4653	2.9040	3.8359	5.0998	5.4824	4.8112	1.0905	2.1734	3.4418	3.9944	4.0083	6.0018	6.5684	5.5527
C6	2.3694	3.8820	2.7577	4.1305	1.4242		1.3943	2.4653	5.0998	6.2513	6.4049	5.4824	2.1937	1.0908	2.1470	3.4499	5.3905	7.2247	7.4576	6.0123
C7	2.7577	4.1305	2.3694	3.8820	2.4653	1.3943		1.4242	5.4824	6.4049	6.2513	5.0998	3.4499	2.1470	1.0908	2.1937	6.0123	7.4576	7.2247	5.3905
C8	2.4579	3.4414	1.3762	2.7742	2.9040	2.4653	1.4242		4.8112	5.4824	5.0998	3.8359	3.9944	3.4418	2.1734	1.0905	5.5527	6.5684	6.0018	4.0083
C9	2.7742	1.3762	3.4414	2.4579	3.8359	5.0998	5.4824	4.8112		1.4242	2.4653	2.9040	4.0083	6.0018	6.5684	5.5527	1.0905	2.1734	3.4418	3.9944
C10	3.8820	2.3694	4.1305	2.7577	5.0998	6.2513	6.4049	5.4824	1.4242		1.3943	2.4653	5.3905	7.2247	7.4576	6.0123	2.1937	1.0908	2.1470	3.4499
C11	4.1305	2.7577	3.8820	2.3694	5.4824	6.4049	6.2513	5.0998	2.4653	1.3943		1.4242	6.0123	7.4576	7.2247	5.3905	3.4499	2.1470	1.0908	2.1937
C12	3.4414	2.4579	2.7742	1.3762	4.8112	5.4824	5.0998	3.8359	2.9040	2.4653	1.4242		5.5527	6.5684	6.0018	4.0083	3.9944	3.4418	2.1734	1.0905
H13	2.1776	3.2571	3.4645	4.2273	1.0905	2.1937	3.4499	3.9944	4.0083	5.3905	6.0123	5.5527		2.5126	4.3340	5.0846	3.8785	6.1610	7.1013	6.3950
H14	3.3625	4.8630	3.8482	5.2107	2.1734	1.0908	2.1470	3.4418	6.0018	7.2247	7.4576	6.5684	2.5126		2.4525	4.3340	6.1610	8.1592	8.5198	7.1013
H15	3.8482	5.2107	3.3625	4.8630	3.4418	2.1470	1.0908	2.1734	6.5684	7.4576	7.2247	6.0018	4.3340	2.4525		2.5126	7.1013	8.5198	8.1592	6.1610
H16	3.4645	4.2273	2.1776	3.2571	3.9944	3.4499	2.1937	1.0905	5.5527	6.0123	5.3905	4.0083	5.0846	4.3340	2.5126		6.3950	7.1013	6.1610	3.8785
H17	3.2571	2.1776	4.2273	3.4645	4.0083	5.3905	6.0123	5.5527	1.0905	2.1937	3.4499	3.9944	3.8785	6.1610	7.1013	6.3950		2.5126	4.3340	5.0846
H18	4.8630	3.3625	5.2107	3.8482	6.0018	7.2247	7.4576	6.5684	2.1734	1.0908	2.1470	3.4418	6.1610	8.1592	8.5198	7.1013	2.5126		2.4525	4.3340
H19	5.2107	3.8482	4.8630	3.3625	6.5684	7.4576	7.2247	6.0018	3.4418	2.1470	1.0908	2.1734	7.1013	8.5198	8.1592	6.1610	4.3340	2.4525		2.5126
H20	4.2273	3.4645	3.2571	2.1776	5.5527	6.0123	5.3905	4.0083	3.9944	3.4499	2.1937	1.0905	6.3950	7.1013	6.1610	3.8785	5.0846	4.3340	2.5126

picture of biphenylene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.000	C1	C2	C9	147.572
C1	C3	C4	90.000	C1	C3	C8	122.428
C1	C5	C6	115.566	C1	C5	H13	123.547
C2	C1	C3	90.000	C2	C1	C5	147.572
C2	C4	C3	90.000	C2	C4	C12	122.428
C2	C9	C10	115.566	C2	C9	H17	123.547
C3	C1	C5	122.428	C3	C4	C12	147.572
C3	C8	C7	115.566	C3	C8	H16	123.547
C4	C2	C9	122.428	C4	C3	C8	147.572
C4	C12	C11	115.566	C4	C12	H20	123.547
C5	C6	C7	122.006	C5	C6	H14	118.981
C6	C5	H13	120.887	C6	C7	C8	122.006
C6	C7	H15	119.013	C7	C6	H14	119.013
C7	C8	H16	120.887	C8	C7	H15	118.981
C9	C10	C11	122.006	C9	C10	H18	118.981
C10	C9	H17	120.887	C10	C11	C12	122.006
C10	C11	H19	119.013	C11	C10	H18	119.013
C11	C12	H20	120.887	C12	C11	H19	118.981

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: CCSD(T)=FULL/6-31G*

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. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. 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
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C12H8 (biphenylene)

using model chemistry: CCSD(T)=FULL/6-31G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)