CCCBDB calculation results Page

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

Energy calculated at QCISD(T)/cc-pVDZ

	hartrees
Energy at 0K	-460.726383
Energy at 298.15K
HF Energy	-459.040442
Nuclear repulsion energy	583.719831

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 QCISD(T)/cc-pVDZ

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

A	B	C
0.09167	0.02197	0.01772

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

Geometric Data calculated at QCISD(T)/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.720	0.763
C2	0.720	-0.763
C3	-0.720	0.763
C4	-0.720	-0.763
C5	1.463	1.934
C6	0.702	3.150
C7	-0.702	3.150
C8	-1.463	1.934
C9	1.463	-1.934
C10	0.702	-3.150
C11	-0.702	-3.150
C12	-1.463	-1.934
H13	2.560	1.954
H14	1.234	4.111
H15	-1.234	4.111
H16	-2.560	1.954
H17	2.560	-1.954
H18	1.234	-4.111
H19	-1.234	-4.111
H20	-2.560	-1.954

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		1.5251	1.4398	2.0974	1.3875	2.3880	2.7795	2.4777	2.7973	3.9131	4.1635	3.4697	2.1925	3.3881	3.8770	3.4899	3.2814	4.9010	5.2509	4.2591
C2	1.5251		2.0974	1.4398	2.7973	3.9131	4.1635	3.4697	1.3875	2.3880	2.7795	2.4777	3.2814	4.9010	5.2509	4.2591	2.1925	3.3881	3.8770	3.4899
C3	1.4398	2.0974		1.5251	2.4777	2.7795	2.3880	1.3875	3.4697	4.1635	3.9131	2.7973	3.4899	3.8770	3.3881	2.1925	4.2591	5.2509	4.9010	3.2814
C4	2.0974	1.4398	1.5251		3.4697	4.1635	3.9131	2.7973	2.4777	2.7795	2.3880	1.3875	4.2591	5.2509	4.9010	3.2814	3.4899	3.8770	3.3881	2.1925
C5	1.3875	2.7973	2.4777	3.4697		1.4347	2.4839	2.9266	3.8683	5.1413	5.5267	4.8507	1.0972	2.1893	3.4661	4.0237	4.0401	6.0499	6.6199	5.5954
C6	2.3880	3.9131	2.7795	4.1635	1.4347		1.4049	2.4839	5.1413	6.3010	6.4557	5.5267	2.2097	1.0980	2.1615	3.4752	5.4322	7.2813	7.5156	6.0583
C7	2.7795	4.1635	2.3880	3.9131	2.4839	1.4049		1.4347	5.5267	6.4557	6.3010	5.1413	3.4752	2.1615	1.0980	2.2097	6.0583	7.5156	7.2813	5.4322
C8	2.4777	3.4697	1.3875	2.7973	2.9266	2.4839	1.4347		4.8507	5.5267	5.1413	3.8683	4.0237	3.4661	2.1893	1.0972	5.5954	6.6199	6.0499	4.0401
C9	2.7973	1.3875	3.4697	2.4777	3.8683	5.1413	5.5267	4.8507		1.4347	2.4839	2.9266	4.0401	6.0499	6.6199	5.5954	1.0972	2.1893	3.4661	4.0237
C10	3.9131	2.3880	4.1635	2.7795	5.1413	6.3010	6.4557	5.5267	1.4347		1.4049	2.4839	5.4322	7.2813	7.5156	6.0583	2.2097	1.0980	2.1615	3.4752
C11	4.1635	2.7795	3.9131	2.3880	5.5267	6.4557	6.3010	5.1413	2.4839	1.4049		1.4347	6.0583	7.5156	7.2813	5.4322	3.4752	2.1615	1.0980	2.2097
C12	3.4697	2.4777	2.7973	1.3875	4.8507	5.5267	5.1413	3.8683	2.9266	2.4839	1.4347		5.5954	6.6199	6.0499	4.0401	4.0237	3.4661	2.1893	1.0972
H13	2.1925	3.2814	3.4899	4.2591	1.0972	2.2097	3.4752	4.0237	4.0401	5.4322	6.0583	5.5954		2.5326	4.3644	5.1206	3.9082	6.2089	7.1544	6.4417
H14	3.3881	4.9010	3.8770	5.2509	2.1893	1.0980	2.1615	3.4661	6.0499	7.2813	7.5156	6.6199	2.5326		2.4673	4.3644	6.2089	8.2229	8.5850	7.1544
H15	3.8770	5.2509	3.3881	4.9010	3.4661	2.1615	1.0980	2.1893	6.6199	7.5156	7.2813	6.0499	4.3644	2.4673		2.5326	7.1544	8.5850	8.2229	6.2089
H16	3.4899	4.2591	2.1925	3.2814	4.0237	3.4752	2.2097	1.0972	5.5954	6.0583	5.4322	4.0401	5.1206	4.3644	2.5326		6.4417	7.1544	6.2089	3.9082
H17	3.2814	2.1925	4.2591	3.4899	4.0401	5.4322	6.0583	5.5954	1.0972	2.2097	3.4752	4.0237	3.9082	6.2089	7.1544	6.4417		2.5326	4.3644	5.1206
H18	4.9010	3.3881	5.2509	3.8770	6.0499	7.2813	7.5156	6.6199	2.1893	1.0980	2.1615	3.4661	6.2089	8.2229	8.5850	7.1544	2.5326		2.4673	4.3644
H19	5.2509	3.8770	4.9010	3.3881	6.6199	7.5156	7.2813	6.0499	3.4661	2.1615	1.0980	2.1893	7.1544	8.5850	8.2229	6.2089	4.3644	2.4673		2.5326
H20	4.2591	3.4899	3.2814	2.1925	5.5954	6.0583	5.4322	4.0401	4.0237	3.4752	2.2097	1.0972	6.4417	7.1544	6.2089	3.9082	5.1206	4.3644	2.5326

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	147.605
C1	C3	C4	90.000	C1	C3	C8	122.395
C1	C5	C6	115.578	C1	C5	H13	123.437
C2	C1	C3	90.000	C2	C1	C5	147.605
C2	C4	C3	90.000	C2	C4	C12	122.395
C2	C9	C10	115.578	C2	C9	H17	123.437
C3	C1	C5	122.395	C3	C4	C12	147.605
C3	C8	C7	115.578	C3	C8	H16	123.437
C4	C2	C9	122.395	C4	C3	C8	147.605
C4	C12	C11	115.578	C4	C12	H20	123.437
C5	C6	C7	122.027	C5	C6	H14	119.039
C6	C5	H13	120.985	C6	C7	C8	122.027
C6	C7	H15	118.934	C7	C6	H14	118.934
C7	C8	H16	120.985	C8	C7	H15	119.039
C9	C10	C11	122.027	C9	C10	H18	119.039
C10	C9	H17	120.985	C10	C11	C12	122.027
C10	C11	H19	118.934	C11	C10	H18	118.934
C11	C12	H20	120.985	C12	C11	H19	119.039

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: QCISD(T)/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
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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
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All results from a given calculation for C12H8 (biphenylene)

using model chemistry: QCISD(T)/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)