CCCBDB calculation results Page

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

Energy calculated at CCSD(T)=FULL/cc-pVDZ

	hartrees
Energy at 0K	-460.753630
Energy at 298.15K
HF Energy	-459.041409
Nuclear repulsion energy	584.300231

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/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at CCSD(T)=FULL/cc-pVDZ

A	B	C
0.09184	0.02201	0.01776

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

Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.719	0.762
C2	0.719	-0.762
C3	-0.719	0.762
C4	-0.719	-0.762
C5	1.462	1.932
C6	0.702	3.147
C7	-0.702	3.147
C8	-1.462	1.932
C9	1.462	-1.932
C10	0.702	-3.147
C11	-0.702	-3.147
C12	-1.462	-1.932
H13	2.558	1.952
H14	1.232	4.107
H15	-1.232	4.107
H16	-2.558	1.952
H17	2.558	-1.952
H18	1.232	-4.107
H19	-1.232	-4.107
H20	-2.558	-1.952

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		1.5234	1.4383	2.0951	1.3862	2.3856	2.7767	2.4753	2.7943	3.9090	4.1592	3.4661	2.1903	3.3848	3.8733	3.4865	3.2779	4.8960	5.2456	4.2547
C2	1.5234		2.0951	1.4383	2.7943	3.9090	4.1592	3.4661	1.3862	2.3856	2.7767	2.4753	3.2779	4.8960	5.2456	4.2547	2.1903	3.3848	3.8733	3.4865
C3	1.4383	2.0951		1.5234	2.4753	2.7767	2.3856	1.3862	3.4661	4.1592	3.9090	2.7943	3.4865	3.8733	3.3848	2.1903	4.2547	5.2456	4.8960	3.2779
C4	2.0951	1.4383	1.5234		3.4661	4.1592	3.9090	2.7943	2.4753	2.7767	2.3856	1.3862	4.2547	5.2456	4.8960	3.2779	3.4865	3.8733	3.3848	2.1903
C5	1.3862	2.7943	2.4753	3.4661		1.4333	2.4817	2.9239	3.8642	5.1359	5.5210	4.8457	1.0961	2.1874	3.4629	4.0199	4.0356	6.0438	6.6132	5.5896
C6	2.3856	3.9090	2.7767	4.1592	1.4333		1.4037	2.4817	5.1359	6.2945	6.4492	5.5210	2.2077	1.0970	2.1595	3.4720	5.4264	7.2740	7.5081	6.0520
C7	2.7767	4.1592	2.3856	3.9090	2.4817	1.4037		1.4333	5.5210	6.4492	6.2945	5.1359	3.4720	2.1595	1.0970	2.2077	6.0520	7.5081	7.2740	5.4264
C8	2.4753	3.4661	1.3862	2.7943	2.9239	2.4817	1.4333		4.8457	5.5210	5.1359	3.8642	4.0199	3.4629	2.1874	1.0961	5.5896	6.6132	6.0438	4.0356
C9	2.7943	1.3862	3.4661	2.4753	3.8642	5.1359	5.5210	4.8457		1.4333	2.4817	2.9239	4.0356	6.0438	6.6132	5.5896	1.0961	2.1874	3.4629	4.0199
C10	3.9090	2.3856	4.1592	2.7767	5.1359	6.2945	6.4492	5.5210	1.4333		1.4037	2.4817	5.4264	7.2740	7.5081	6.0520	2.2077	1.0970	2.1595	3.4720
C11	4.1592	2.7767	3.9090	2.3856	5.5210	6.4492	6.2945	5.1359	2.4817	1.4037		1.4333	6.0520	7.5081	7.2740	5.4264	3.4720	2.1595	1.0970	2.2077
C12	3.4661	2.4753	2.7943	1.3862	4.8457	5.5210	5.1359	3.8642	2.9239	2.4817	1.4333		5.5896	6.6132	6.0438	4.0356	4.0199	3.4629	2.1874	1.0961
H13	2.1903	3.2779	3.4865	4.2547	1.0961	2.2077	3.4720	4.0199	4.0356	5.4264	6.0520	5.5896		2.5304	4.3604	5.1158	3.9037	6.2025	7.1471	6.4351
H14	3.3848	4.8960	3.8733	5.2456	2.1874	1.0970	2.1595	3.4629	6.0438	7.2740	7.5081	6.6132	2.5304		2.4650	4.3604	6.2025	8.2147	8.5766	7.1471
H15	3.8733	5.2456	3.3848	4.8960	3.4629	2.1595	1.0970	2.1874	6.6132	7.5081	7.2740	6.0438	4.3604	2.4650		2.5304	7.1471	8.5766	8.2147	6.2025
H16	3.4865	4.2547	2.1903	3.2779	4.0199	3.4720	2.2077	1.0961	5.5896	6.0520	5.4264	4.0356	5.1158	4.3604	2.5304		6.4351	7.1471	6.2025	3.9037
H17	3.2779	2.1903	4.2547	3.4865	4.0356	5.4264	6.0520	5.5896	1.0961	2.2077	3.4720	4.0199	3.9037	6.2025	7.1471	6.4351		2.5304	4.3604	5.1158
H18	4.8960	3.3848	5.2456	3.8733	6.0438	7.2740	7.5081	6.6132	2.1874	1.0970	2.1595	3.4629	6.2025	8.2147	8.5766	7.1471	2.5304		2.4650	4.3604
H19	5.2456	3.8733	4.8960	3.3848	6.6132	7.5081	7.2740	6.0438	3.4629	2.1595	1.0970	2.1874	7.1471	8.5766	8.2147	6.2025	4.3604	2.4650		2.5304
H20	4.2547	3.4865	3.2779	2.1903	5.5896	6.0520	5.4264	4.0356	4.0199	3.4720	2.2077	1.0961	6.4351	7.1471	6.2025	3.9037	5.1158	4.3604	2.5304

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	147.598
C1	C3	C4	90.000	C1	C3	C8	122.402
C1	C5	C6	115.573	C1	C5	H13	123.436
C2	C1	C3	90.000	C2	C1	C5	147.598
C2	C4	C3	90.000	C2	C4	C12	122.402
C2	C9	C10	115.573	C2	C9	H17	123.436
C3	C1	C5	122.402	C3	C4	C12	147.598
C3	C8	C7	115.573	C3	C8	H16	123.436
C4	C2	C9	122.402	C4	C3	C8	147.598
C4	C12	C11	115.573	C4	C12	H20	123.436
C5	C6	C7	122.025	C5	C6	H14	119.046
C6	C5	H13	120.991	C6	C7	C8	122.025
C6	C7	H15	118.928	C7	C6	H14	118.928
C7	C8	H16	120.991	C8	C7	H15	119.046
C9	C10	C11	122.025	C9	C10	H18	119.046
C10	C9	H17	120.991	C10	C11	C12	122.025
C10	C11	H19	118.928	C11	C10	H18	118.928
C11	C12	H20	120.991	C12	C11	H19	119.046

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: CCSD(T)=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)