CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVTZ

	hartrees
Energy at 0K	-461.031103
Energy at 298.15K
HF Energy	-459.156585
Nuclear repulsion energy	591.812626

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 CCD/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at CCD/cc-pVTZ

A	B	C
0.09441	0.02255	0.01820

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

Geometric Data calculated at CCD/cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.710	0.755
C2	0.710	-0.755
C3	-0.710	0.755
C4	-0.710	-0.755
C5	1.442	1.908
C6	0.691	3.110
C7	-0.691	3.110
C8	-1.442	1.908
C9	1.442	-1.908
C10	0.691	-3.110
C11	-0.691	-3.110
C12	-1.442	-1.908
H13	2.522	1.928
H14	1.214	4.056
H15	-1.214	4.056
H16	-2.522	1.928
H17	2.522	-1.928
H18	1.214	-4.056
H19	-1.214	-4.056
H20	-2.522	-1.928

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		1.5099	1.4194	2.0723	1.3658	2.3552	2.7404	2.4413	2.7615	3.8651	4.1112	3.4235	2.1591	3.3396	3.8209	3.4384	3.2378	4.8375	5.1815	4.2005
C2	1.5099		2.0723	1.4194	2.7615	3.8651	4.1112	3.4235	1.3658	2.3552	2.7404	2.4413	3.2378	4.8375	5.1815	4.2005	2.1591	3.3396	3.8209	3.4384
C3	1.4194	2.0723		1.5099	2.4413	2.7404	2.3552	1.3658	3.4235	4.1112	3.8651	2.7615	3.4384	3.8209	3.3396	2.1591	4.2005	5.1815	4.8375	3.2378
C4	2.0723	1.4194	1.5099		3.4235	4.1112	3.8651	2.7615	2.4413	2.7404	2.3552	1.3658	4.2005	5.1815	4.8375	3.2378	3.4384	3.8209	3.3396	2.1591
C5	1.3658	2.7615	2.4413	3.4235		1.4176	2.4492	2.8846	3.8153	5.0736	5.4526	4.7830	1.0803	2.1607	3.4165	3.9647	3.9848	5.9683	6.5287	5.5164
C6	2.3552	3.8651	2.7404	4.1112	1.4176		1.3829	2.4492	5.0736	6.2202	6.3720	5.4526	2.1794	1.0809	2.1274	3.4243	5.3604	7.1853	7.4153	5.9758
C7	2.7404	4.1112	2.3552	3.8651	2.4492	1.3829		1.4176	5.4526	6.3720	6.2202	5.0736	3.4243	2.1274	1.0809	2.1794	5.9758	7.4153	7.1853	5.3604
C8	2.4413	3.4235	1.3658	2.7615	2.8846	2.4492	1.4176		4.7830	5.4526	5.0736	3.8153	3.9647	3.4165	2.1607	1.0803	5.5164	6.5287	5.9683	3.9848
C9	2.7615	1.3658	3.4235	2.4413	3.8153	5.0736	5.4526	4.7830		1.4176	2.4492	2.8846	3.9848	5.9683	6.5287	5.5164	1.0803	2.1607	3.4165	3.9647
C10	3.8651	2.3552	4.1112	2.7404	5.0736	6.2202	6.3720	5.4526	1.4176		1.3829	2.4492	5.3604	7.1853	7.4153	5.9758	2.1794	1.0809	2.1274	3.4243
C11	4.1112	2.7404	3.8651	2.3552	5.4526	6.3720	6.2202	5.0736	2.4492	1.3829		1.4176	5.9758	7.4153	7.1853	5.3604	3.4243	2.1274	1.0809	2.1794
C12	3.4235	2.4413	2.7615	1.3658	4.7830	5.4526	5.0736	3.8153	2.8846	2.4492	1.4176		5.5164	6.5287	5.9683	3.9848	3.9647	3.4165	2.1607	1.0803
H13	2.1591	3.2378	3.4384	4.2005	1.0803	2.1794	3.4243	3.9647	3.9848	5.3604	5.9758	5.5164		2.4983	4.3000	5.0447	3.8559	6.1256	7.0549	6.3496
H14	3.3396	4.8375	3.8209	5.1815	2.1607	1.0809	2.1274	3.4165	5.9683	7.1853	7.4153	6.5287	2.4983		2.4280	4.3000	6.1256	8.1125	8.4680	7.0549
H15	3.8209	5.1815	3.3396	4.8375	3.4165	2.1274	1.0809	2.1607	6.5287	7.4153	7.1853	5.9683	4.3000	2.4280		2.4983	7.0549	8.4680	8.1125	6.1256
H16	3.4384	4.2005	2.1591	3.2378	3.9647	3.4243	2.1794	1.0803	5.5164	5.9758	5.3604	3.9848	5.0447	4.3000	2.4983		6.3496	7.0549	6.1256	3.8559
H17	3.2378	2.1591	4.2005	3.4384	3.9848	5.3604	5.9758	5.5164	1.0803	2.1794	3.4243	3.9647	3.8559	6.1256	7.0549	6.3496		2.4983	4.3000	5.0447
H18	4.8375	3.3396	5.1815	3.8209	5.9683	7.1853	7.4153	6.5287	2.1607	1.0809	2.1274	3.4165	6.1256	8.1125	8.4680	7.0549	2.4983		2.4280	4.3000
H19	5.1815	3.8209	4.8375	3.3396	6.5287	7.4153	7.1853	5.9683	3.4165	2.1274	1.0809	2.1607	7.0549	8.4680	8.1125	6.1256	4.3000	2.4280		2.4983
H20	4.2005	3.4384	3.2378	2.1591	5.5164	5.9758	5.3604	3.9848	3.9647	3.4243	2.1794	1.0803	6.3496	7.0549	6.1256	3.8559	5.0447	4.3000	2.4983

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	147.563
C1	C3	C4	90.000	C1	C3	C8	122.437
C1	C5	C6	115.581	C1	C5	H13	123.514
C2	C1	C3	90.000	C2	C1	C5	147.563
C2	C4	C3	90.000	C2	C4	C12	122.437
C2	C9	C10	115.581	C2	C9	H17	123.514
C3	C1	C5	122.437	C3	C4	C12	147.563
C3	C8	C7	115.581	C3	C8	H16	123.514
C4	C2	C9	122.437	C4	C3	C8	147.563
C4	C12	C11	115.581	C4	C12	H20	123.514
C5	C6	C7	121.982	C5	C6	H14	119.104
C6	C5	H13	120.905	C6	C7	C8	121.982
C6	C7	H15	118.914	C7	C6	H14	118.914
C7	C8	H16	120.905	C8	C7	H15	119.104
C9	C10	C11	121.982	C9	C10	H18	119.104
C10	C9	H17	120.905	C10	C11	C12	121.982
C10	C11	H19	118.914	C11	C10	H18	118.914
C11	C12	H20	120.905	C12	C11	H19	119.104

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

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

using model chemistry: CCD/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)