CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at CCSD/6-31G*

	hartrees
Energy at 0K	-540.180505
Energy at 298.15K
HF Energy	-538.315837
Nuclear repulsion energy	806.651506

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/6-31G*

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

A	B	C
0.04289	0.01553	0.01335

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

Geometric Data calculated at CCSD/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.764	-1.569	-1.504
C2	1.764	1.569	-1.504
C3	1.575	0.735	-0.399
C4	0.709	3.383	-0.312
C5	-1.331	-2.896	-1.464
C6	1.331	2.896	-1.464
C7	-1.575	-0.735	-0.399
C8	-0.709	-3.383	-0.312
C9	-0.955	-1.213	0.762
C10	0.955	1.213	0.762
C11	0.524	2.547	0.790
C12	-0.524	-2.547	0.790
C13	-0.709	-0.307	1.947
C14	0.709	0.307	1.947
H15	-2.250	-1.180	-2.398
H16	2.250	1.180	-2.398
H17	-1.479	-3.547	-2.324
H18	1.479	3.547	-2.324
H19	-1.907	0.302	-0.441
H20	1.907	-0.302	-0.441
H21	0.372	4.418	-0.270
H22	-0.372	-4.418	-0.270
H23	0.044	2.937	1.689
H24	-0.044	-2.937	1.689
H25	1.450	-0.504	1.954
H26	-1.450	0.504	1.954
H27	-0.849	-0.874	2.878
H28	0.849	0.874	2.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26	H27	H28
C1		4.7216	4.2043	5.6622	1.3962	5.4323	1.3967	2.4137	2.4317	4.5019	5.2374	2.7847	3.8226	4.6411	1.0892	4.9463	2.1603	6.1128	2.1566	4.0267	6.4756	3.4029	5.8104	3.8757	4.8395	4.0436	4.5299	5.6566
C2	4.7216		1.3967	2.4137	5.4323	1.3962	4.2043	5.6622	4.5019	2.4317	2.7847	5.2374	4.6411	3.8226	4.9463	1.0892	6.1128	2.1603	4.0267	2.1566	3.4029	6.4756	3.8757	5.8104	4.0436	4.8395	5.6566	4.5299
C3	4.2043	1.3967		2.7877	4.7704	2.4210	3.4758	4.7100	3.3978	1.4004	2.4084	4.0726	3.4358	2.5373	4.7209	2.1556	5.6008	3.4089	3.5091	1.0898	3.8769	5.5105	3.3985	4.5235	2.6625	3.8396	4.3825	3.3597
C4	5.6622	2.4137	2.7877		6.7016	1.3971	4.7100	6.9137	5.0052	2.4337	1.3959	6.1561	4.5531	3.8167	5.8246	3.4028	7.5410	2.1607	4.0442	3.8774	1.0893	7.8764	2.1553	6.6718	4.5604	4.2529	5.5437	4.0611
C5	1.3962	5.4323	4.7704	6.7016		6.3733	2.4210	1.3971	2.8153	5.2022	6.1754	2.4194	4.3270	5.1039	2.1586	5.5045	1.0890	7.0811	3.4065	4.2730	7.6039	2.1597	6.7709	3.4056	5.0136	4.8224	4.8138	6.1497
C6	5.4323	1.3962	2.4210	1.3971	6.3733		4.7704	6.7016	5.2022	2.8153	2.4194	6.1754	5.1039	4.3270	5.5045	2.1586	7.0811	1.0890	4.2730	3.4065	2.1597	7.6039	3.4056	6.7709	4.8224	5.0136	6.1497	4.8138
C7	1.3967	4.2043	3.4758	4.7100	2.4210	4.7704		2.7877	1.4004	3.3978	4.0726	2.4084	2.5373	3.4358	2.1556	4.7209	3.4089	5.6008	1.0898	3.5091	5.5105	3.8769	4.5235	3.3985	3.8396	2.6625	3.3597	4.3825
C8	2.4137	5.6622	4.7100	6.9137	1.3971	6.7016	2.7877		2.4337	5.0052	6.1561	1.3959	3.8167	4.5531	3.4028	5.8246	2.1607	7.5410	3.8774	4.0442	7.8764	1.0893	6.6718	2.1553	4.2529	4.5604	4.0611	5.5437
C9	2.4317	4.5019	3.3978	5.0052	2.8153	5.2022	1.4004	2.4337		3.0883	4.0403	1.4016	1.5121	2.5464	3.4145	5.0971	3.9043	6.1734	2.1559	3.2356	5.8773	3.4171	4.3680	2.1584	2.7767	2.1485	2.1459	3.4773
C10	4.5019	2.4317	1.4004	2.4337	5.2022	2.8153	3.3978	5.0052	3.0883		1.4016	4.0403	2.5464	1.5121	5.0971	3.4145	6.1734	3.9043	3.2356	2.1559	3.4171	5.8773	2.1584	4.3680	2.1485	2.7767	3.4773	2.1459
C11	5.2374	2.7847	2.4084	1.3959	6.1754	2.4194	4.0726	6.1561	4.0403	1.4016		5.1997	3.3166	2.5277	5.6336	3.8739	7.1302	3.4074	3.5300	3.3974	2.1563	7.1019	1.0910	5.5853	3.3942	3.0697	4.2365	2.6951
C12	2.7847	5.2374	4.0726	6.1561	2.4194	6.1754	2.4084	1.3959	1.4016	4.0403	5.1997		2.5277	3.3166	3.8739	5.6336	3.4074	7.1302	3.3974	3.5300	7.1019	2.1563	5.5853	1.0910	3.0697	3.3942	2.6951	4.2365
C13	3.8226	4.6411	3.4358	4.5531	4.3270	5.1039	2.5373	3.8167	1.5121	2.5464	3.3166	2.5277		1.5448	4.6916	5.4624	5.4159	6.1548	2.7398	3.5416	5.3302	4.6831	3.3397	2.7246	2.1680	1.0989	1.0995	2.1655
C14	4.6411	3.8226	2.5373	3.8167	5.1039	4.3270	3.4358	4.5531	2.5464	1.5121	2.5277	3.3166	1.5448		5.4624	4.6916	6.1548	5.4159	3.5416	2.7398	4.6831	5.3302	2.7246	3.3397	1.0989	2.1680	2.1655	1.0995
H15	1.0892	4.9463	4.7209	5.8246	2.1586	5.5045	2.1556	3.4028	3.4145	5.0971	5.6336	3.8739	4.6916	5.4624		5.0808	2.4904	6.0213	2.4786	4.6778	6.5377	4.3060	6.2374	4.9649	5.7518	4.7340	5.4670	6.4541
H16	4.9463	1.0892	2.1556	3.4028	5.5045	2.1586	4.7209	5.8246	5.0971	3.4145	3.8739	5.6336	5.4624	4.6916	5.0808		6.0213	2.4904	4.6778	2.4786	4.3060	6.5377	4.9649	6.2374	4.7340	5.7518	6.4541	5.4670
H17	2.1603	6.1128	5.6008	7.5410	1.0890	7.0811	3.4089	2.1607	3.9043	6.1734	7.1302	3.4074	5.4159	6.1548	2.4904	6.0213		7.6863	4.3064	5.0545	8.4318	2.4911	7.7756	4.3053	6.0120	5.8918	5.8824	7.2133
H18	6.1128	2.1603	3.4089	2.1607	7.0811	1.0890	5.6008	7.5410	6.1734	3.9043	3.4074	7.1302	6.1548	5.4159	6.0213	2.4904	7.6863		5.0545	4.3064	2.4911	8.4318	4.3053	7.7756	5.8918	6.0120	7.2133	5.8824
H19	2.1566	4.0267	3.5091	4.0442	3.4065	4.2730	1.0898	3.8774	2.1559	3.2356	3.5300	3.3974	2.7398	3.5416	2.4786	4.6778	4.3064	5.0545		3.8620	4.7085	4.9667	3.9093	4.3004	4.2019	2.4460	3.6765	4.3517
H20	4.0267	2.1566	1.0898	3.8774	4.2730	3.4065	3.5091	4.0442	3.2356	2.1559	3.3974	3.5300	3.5416	2.7398	4.6778	2.4786	5.0545	4.3064	3.8620		4.9667	4.7085	4.3004	3.9093	2.4460	4.2019	4.3517	3.6765
H21	6.4756	3.4029	3.8769	1.0893	7.6039	2.1597	5.5105	7.8764	5.8773	3.4171	2.1563	7.1019	5.3302	4.6831	6.5377	4.3060	8.4318	2.4911	4.7085	4.9667		8.8681	2.4779	7.6227	5.5081	4.8568	6.2781	4.7642
H22	3.4029	6.4756	5.5105	7.8764	2.1597	7.6039	3.8769	1.0893	3.4171	5.8773	7.1019	2.1563	4.6831	5.3302	4.3060	6.5377	2.4911	8.4318	4.9667	4.7085	8.8681		7.6227	2.4779	4.8568	5.5081	4.7642	6.2781
H23	5.8104	3.8757	3.3985	2.1553	6.7709	3.4056	4.5235	6.6718	4.3680	2.1584	1.0910	5.5853	3.3397	2.7246	6.2374	4.9649	7.7756	4.3053	3.9093	4.3004	2.4779	7.6227		5.8738	3.7264	2.8671	4.0909	2.5130
H24	3.8757	5.8104	4.5235	6.6718	3.4056	6.7709	3.3985	2.1553	2.1584	4.3680	5.5853	1.0910	2.7246	3.3397	4.9649	6.2374	4.3053	7.7756	4.3004	3.9093	7.6227	2.4779	5.8738		2.8671	3.7264	2.5130	4.0909
H25	4.8395	4.0436	2.6625	4.5604	5.0136	4.8224	3.8396	4.2529	2.7767	2.1485	3.3942	3.0697	2.1680	1.0989	5.7518	4.7340	6.0120	5.8918	4.2019	2.4460	5.5081	4.8568	3.7264	2.8671		3.0707	2.5056	1.7651
H26	4.0436	4.8395	3.8396	4.2529	4.8224	5.0136	2.6625	4.5604	2.1485	2.7767	3.0697	3.3942	1.0989	2.1680	4.7340	5.7518	5.8918	6.0120	2.4460	4.2019	4.8568	5.5081	2.8671	3.7264	3.0707		1.7651	2.5056
H27	4.5299	5.6566	4.3825	5.5437	4.8138	6.1497	3.3597	4.0611	2.1459	3.4773	4.2365	2.6951	1.0995	2.1655	5.4670	6.4541	5.8824	7.2133	3.6765	4.3517	6.2781	4.7642	4.0909	2.5130	2.5056	1.7651		2.4374
H28	5.6566	4.5299	3.3597	4.0611	6.1497	4.8138	4.3825	5.5437	3.4773	2.1459	2.6951	4.2365	2.1655	1.0995	6.4541	5.4670	7.2133	5.8824	4.3517	3.6765	4.7642	6.2781	2.5130	4.0909	1.7651	2.5056	2.4374

picture of Bibenzyl state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C8	119.554	C1	C5	H17	120.242
C1	C7	C9	120.777	C1	C7	H19	119.794
C2	C3	C10	120.777	C2	C3	H20	119.794
C2	C6	C4	119.554	C2	C6	H18	120.242
C3	C2	C6	120.188	C3	C2	H16	119.745
C3	C10	C11	118.532	C3	C10	C14	121.141
C4	C6	H18	120.203	C4	C11	C10	120.905
C4	C11	H23	119.637	C5	C1	C7	120.188
C5	C1	H15	120.067	C5	C8	C12	120.043
C5	C8	H22	120.091	C6	C2	H16	120.067
C6	C4	C11	120.043	C6	C4	H21	120.091
C7	C1	H15	119.745	C7	C9	C12	118.532
C7	C9	C13	121.141	C8	C5	H17	120.203
C8	C12	C9	120.905	C8	C12	H24	119.637
C9	C7	H19	119.428	C9	C12	H24	119.457
C9	C13	C14	112.809	C9	C13	H26	109.728
C9	C13	H27	109.490	C10	C3	H20	119.428
C10	C11	H23	119.457	C10	C14	C13	112.809
C10	C14	H25	109.728	C10	C14	H28	109.490
C11	C4	H21	119.865	C11	C10	C14	120.293
C12	C8	H22	119.865	C12	C9	C13	120.293
C13	C14	H25	109.023	C13	C14	H28	108.790
C14	C13	H26	109.023	C14	C13	H27	108.790
H25	C14	H28	106.818	H26	C13	H27	106.818

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₄H₁₄ (Bibenzyl)

using model chemistry: CCSD/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 C14H14 (Bibenzyl)

using model chemistry: CCSD/6-31G*

States and conformations

All results from a given calculation for C₁₄H₁₄ (Bibenzyl)