CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G(2df,p)

	hartrees
Energy at 0K	-460.868453
Energy at 298.15K
HF Energy	-459.055210
Nuclear repulsion energy	591.333462

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/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at CCD/6-31G(2df,p)

A	B	C
0.09414	0.02253	0.01818

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

Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.711	0.755
C2	0.711	-0.755
C3	-0.711	0.755
C4	-0.711	-0.755
C5	1.444	1.908
C6	0.692	3.111
C7	-0.692	3.111
C8	-1.444	1.908
C9	1.444	-1.908
C10	0.692	-3.111
C11	-0.692	-3.111
C12	-1.444	-1.908
H13	2.527	1.929
H14	1.217	4.059
H15	-1.217	4.059
H16	-2.527	1.929
H17	2.527	-1.929
H18	1.217	-4.059
H19	-1.217	-4.059
H20	-2.527	-1.929

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		1.5101	1.4221	2.0743	1.3659	2.3563	2.7423	2.4440	2.7617	3.8664	4.1130	3.4255	2.1620	3.3425	3.8255	3.4439	3.2403	4.8405	5.1859	4.2054
C2	1.5101		2.0743	1.4221	2.7617	3.8664	4.1130	3.4255	1.3659	2.3563	2.7423	2.4440	3.2403	4.8405	5.1859	4.2054	2.1620	3.3425	3.8255	3.4439
C3	1.4221	2.0743		1.5101	2.4440	2.7423	2.3563	1.3659	3.4255	4.1130	3.8664	2.7617	3.4439	3.8255	3.3425	2.1620	4.2054	5.1859	4.8405	3.2403
C4	2.0743	1.4221	1.5101		3.4255	4.1130	3.8664	2.7617	2.4440	2.7423	2.3563	1.3659	4.2054	5.1859	4.8405	3.2403	3.4439	3.8255	3.3425	2.1620
C5	1.3659	2.7617	2.4440	3.4255		1.4196	2.4519	2.8884	3.8150	5.0749	5.4545	4.7851	1.0827	2.1634	3.4224	3.9710	3.9861	5.9708	6.5332	5.5213
C6	2.3563	3.8664	2.7423	4.1130	1.4196		1.3836	2.4519	5.0749	6.2226	6.3746	5.4545	2.1830	1.0836	2.1314	3.4289	5.3637	7.1895	7.4201	5.9801
C7	2.7423	4.1130	2.3563	3.8664	2.4519	1.3836		1.4196	5.4545	6.3746	6.2226	5.0749	3.4289	2.1314	1.0836	2.1830	5.9801	7.4201	7.1895	5.3637
C8	2.4440	3.4255	1.3659	2.7617	2.8884	2.4519	1.4196		4.7851	5.4545	5.0749	3.8150	3.9710	3.4224	2.1634	1.0827	5.5213	6.5332	5.9708	3.9861
C9	2.7617	1.3659	3.4255	2.4440	3.8150	5.0749	5.4545	4.7851		1.4196	2.4519	2.8884	3.9861	5.9708	6.5332	5.5213	1.0827	2.1634	3.4224	3.9710
C10	3.8664	2.3563	4.1130	2.7423	5.0749	6.2226	6.3746	5.4545	1.4196		1.3836	2.4519	5.3637	7.1895	7.4201	5.9801	2.1830	1.0836	2.1314	3.4289
C11	4.1130	2.7423	3.8664	2.3563	5.4545	6.3746	6.2226	5.0749	2.4519	1.3836		1.4196	5.9801	7.4201	7.1895	5.3637	3.4289	2.1314	1.0836	2.1830
C12	3.4255	2.4440	2.7617	1.3659	4.7851	5.4545	5.0749	3.8150	2.8884	2.4519	1.4196		5.5213	6.5332	5.9708	3.9861	3.9710	3.4224	2.1634	1.0827
H13	2.1620	3.2403	3.4439	4.2054	1.0827	2.1830	3.4289	3.9710	3.9861	5.3637	5.9801	5.5213		2.5005	4.3077	5.0535	3.8575	6.1292	7.0619	6.3575
H14	3.3425	4.8405	3.8255	5.1859	2.1634	1.0836	2.1314	3.4224	5.9708	7.1895	7.4201	6.5332	2.5005		2.4347	4.3077	6.1292	8.1179	8.4752	7.0619
H15	3.8255	5.1859	3.3425	4.8405	3.4224	2.1314	1.0836	2.1634	6.5332	7.4201	7.1895	5.9708	4.3077	2.4347		2.5005	7.0619	8.4752	8.1179	6.1292
H16	3.4439	4.2054	2.1620	3.2403	3.9710	3.4289	2.1830	1.0827	5.5213	5.9801	5.3637	3.9861	5.0535	4.3077	2.5005		6.3575	7.0619	6.1292	3.8575
H17	3.2403	2.1620	4.2054	3.4439	3.9861	5.3637	5.9801	5.5213	1.0827	2.1830	3.4289	3.9710	3.8575	6.1292	7.0619	6.3575		2.5005	4.3077	5.0535
H18	4.8405	3.3425	5.1859	3.8255	5.9708	7.1895	7.4201	6.5332	2.1634	1.0836	2.1314	3.4224	6.1292	8.1179	8.4752	7.0619	2.5005		2.4347	4.3077
H19	5.1859	3.8255	4.8405	3.3425	6.5332	7.4201	7.1895	5.9708	3.4224	2.1314	1.0836	2.1634	7.0619	8.4752	8.1179	6.1292	4.3077	2.4347		2.5005
H20	4.2054	3.4439	3.2403	2.1620	5.5213	5.9801	5.3637	3.9861	3.9710	3.4289	2.1830	1.0827	6.3575	7.0619	6.1292	3.8575	5.0535	4.3077	2.5005

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	147.537
C1	C3	C4	90.000	C1	C3	C8	122.463
C1	C5	C6	115.531	C1	C5	H13	123.585
C2	C1	C3	90.000	C2	C1	C5	147.537
C2	C4	C3	90.000	C2	C4	C12	122.463
C2	C9	C10	115.531	C2	C9	H17	123.585
C3	C1	C5	122.463	C3	C4	C12	147.537
C3	C8	C7	115.531	C3	C8	H16	123.585
C4	C2	C9	122.463	C4	C3	C8	147.537
C4	C12	C11	115.531	C4	C12	H20	123.585
C5	C6	C7	122.006	C5	C6	H14	118.983
C6	C5	H13	120.884	C6	C7	C8	122.006
C6	C7	H15	119.011	C7	C6	H14	119.011
C7	C8	H16	120.884	C8	C7	H15	118.983
C9	C10	C11	122.006	C9	C10	H18	118.983
C10	C9	H17	120.884	C10	C11	C12	122.006
C10	C11	H19	119.011	C11	C10	H18	119.011
C11	C12	H20	120.884	C12	C11	H19	118.983

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: CCD/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)