CCCBDB calculation results Page

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

Energy calculated at MP4=FULL/6-31G*

	hartrees
Energy at 0K	-460.721265
Energy at 298.15K
HF Energy	-459.009658
Nuclear repulsion energy	588.147457

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 MP4=FULL/6-31G*

Rotational Constants (cm^-1) from geometry optimized at MP4=FULL/6-31G*

A	B	C
0.09300	0.02231	0.01800

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

Geometric Data calculated at MP4=FULL/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.714	0.755
C2	0.714	-0.755
C3	-0.714	0.755
C4	-0.714	-0.755
C5	1.452	1.919
C6	0.698	3.126
C7	-0.698	3.126
C8	-1.452	1.919
C9	1.452	-1.919
C10	0.698	-3.126
C11	-0.698	-3.126
C12	-1.452	-1.919
H13	2.543	1.941
H14	1.227	4.080
H15	-1.227	4.080
H16	-2.543	1.941
H17	2.543	-1.941
H18	1.227	-4.080
H19	-1.227	-4.080
H20	-2.543	-1.941

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		1.5105	1.4283	2.0789	1.3783	2.3706	2.7594	2.4594	2.7745	3.8812	4.1301	3.4419	2.1795	3.3642	3.8500	3.4662	3.2578	4.8625	5.2104	4.2282
C2	1.5105		2.0789	1.4283	2.7745	3.8812	4.1301	3.4419	1.3783	2.3706	2.7594	2.4594	3.2578	4.8625	5.2104	4.2282	2.1795	3.3642	3.8500	3.4662
C3	1.4283	2.0789		1.5105	2.4594	2.7594	2.3706	1.3783	3.4419	4.1301	3.8812	2.7745	3.4662	3.8500	3.3642	2.1795	4.2282	5.2104	4.8625	3.2578
C4	2.0789	1.4283	1.5105		3.4419	4.1301	3.8812	2.7745	2.4594	2.7594	2.3706	1.3783	4.2282	5.2104	4.8625	3.2578	3.4662	3.8500	3.3642	2.1795
C5	1.3783	2.7745	2.4594	3.4419		1.4231	2.4659	2.9048	3.8383	5.1011	5.4842	4.8136	1.0909	2.1728	3.4421	3.9955	4.0109	6.0036	6.5704	5.5554
C6	2.3706	3.8812	2.7594	4.1301	1.4231		1.3961	2.4659	5.1011	6.2517	6.4057	5.4842	2.1929	1.0910	2.1484	3.4510	5.3920	7.2254	7.4587	6.0145
C7	2.7594	4.1301	2.3706	3.8812	2.4659	1.3961		1.4231	5.4842	6.4057	6.2517	5.1011	3.4510	2.1484	1.0910	2.1929	6.0145	7.4587	7.2254	5.3920
C8	2.4594	3.4419	1.3783	2.7745	2.9048	2.4659	1.4231		4.8136	5.4842	5.1011	3.8383	3.9955	3.4421	2.1728	1.0909	5.5554	6.5704	6.0036	4.0109
C9	2.7745	1.3783	3.4419	2.4594	3.8383	5.1011	5.4842	4.8136		1.4231	2.4659	2.9048	4.0109	6.0036	6.5704	5.5554	1.0909	2.1728	3.4421	3.9955
C10	3.8812	2.3706	4.1301	2.7594	5.1011	6.2517	6.4057	5.4842	1.4231		1.3961	2.4659	5.3920	7.2254	7.4587	6.0145	2.1929	1.0910	2.1484	3.4510
C11	4.1301	2.7594	3.8812	2.3706	5.4842	6.4057	6.2517	5.1011	2.4659	1.3961		1.4231	6.0145	7.4587	7.2254	5.3920	3.4510	2.1484	1.0910	2.1929
C12	3.4419	2.4594	2.7745	1.3783	4.8136	5.4842	5.1011	3.8383	2.9048	2.4659	1.4231		5.5554	6.5704	6.0036	4.0109	3.9955	3.4421	2.1728	1.0909
H13	2.1795	3.2578	3.4662	4.2282	1.0909	2.1929	3.4510	3.9955	4.0109	5.3920	6.0145	5.5554		2.5120	4.3347	5.0861	3.8813	6.1630	7.1037	6.3979
H14	3.3642	4.8625	3.8500	5.2104	2.1728	1.0910	2.1484	3.4421	6.0036	7.2254	7.4587	6.5704	2.5120		2.4536	4.3347	6.1630	8.1603	8.5212	7.1037
H15	3.8500	5.2104	3.3642	4.8625	3.4421	2.1484	1.0910	2.1728	6.5704	7.4587	7.2254	6.0036	4.3347	2.4536		2.5120	7.1037	8.5212	8.1603	6.1630
H16	3.4662	4.2282	2.1795	3.2578	3.9955	3.4510	2.1929	1.0909	5.5554	6.0145	5.3920	4.0109	5.0861	4.3347	2.5120		6.3979	7.1037	6.1630	3.8813
H17	3.2578	2.1795	4.2282	3.4662	4.0109	5.3920	6.0145	5.5554	1.0909	2.1929	3.4510	3.9955	3.8813	6.1630	7.1037	6.3979		2.5120	4.3347	5.0861
H18	4.8625	3.3642	5.2104	3.8500	6.0036	7.2254	7.4587	6.5704	2.1728	1.0910	2.1484	3.4421	6.1630	8.1603	8.5212	7.1037	2.5120		2.4536	4.3347
H19	5.2104	3.8500	4.8625	3.3642	6.5704	7.4587	7.2254	6.0036	3.4421	2.1484	1.0910	2.1728	7.1037	8.5212	8.1603	6.1630	4.3347	2.4536		2.5120
H20	4.2282	3.4662	3.2578	2.1795	5.5554	6.0145	5.3920	4.0109	3.9955	3.4510	2.1929	1.0909	6.3979	7.1037	6.1630	3.8813	5.0861	4.3347	2.5120

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	147.613
C1	C3	C4	90.000	C1	C3	C8	122.387
C1	C5	C6	115.601	C1	C5	H13	123.517
C2	C1	C3	90.000	C2	C1	C5	147.613
C2	C4	C3	90.000	C2	C4	C12	122.387
C2	C9	C10	115.601	C2	C9	H17	123.517
C3	C1	C5	122.387	C3	C4	C12	147.613
C3	C8	C7	115.601	C3	C8	H16	123.517
C4	C2	C9	122.387	C4	C3	C8	147.613
C4	C12	C11	115.601	C4	C12	H20	123.517
C5	C6	C7	122.011	C5	C6	H14	118.999
C6	C5	H13	120.882	C6	C7	C8	122.011
C6	C7	H15	118.989	C7	C6	H14	118.989
C7	C8	H16	120.882	C8	C7	H15	118.999
C9	C10	C11	122.011	C9	C10	H18	118.999
C10	C9	H17	120.882	C10	C11	C12	122.011
C10	C11	H19	118.989	C11	C10	H18	118.989
C11	C12	H20	120.882	C12	C11	H19	118.999

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: MP4=FULL/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
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All results from a given calculation for C12H8 (biphenylene)

using model chemistry: MP4=FULL/6-31G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)