CCCBDB calculation results Page

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

Energy calculated at MP4=FULL/cc-pVDZ

	hartrees
Energy at 0K	-460.761749
Energy at 298.15K
HF Energy	-459.040876
Nuclear repulsion energy	584.144149

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/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP4=FULL/cc-pVDZ

A	B	C
0.09174	0.02201	0.01775

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

Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.719	0.761
C2	0.719	-0.761
C3	-0.719	0.761
C4	-0.719	-0.761
C5	1.463	1.933
C6	0.703	3.147
C7	-0.703	3.147
C8	-1.463	1.933
C9	1.463	-1.933
C10	0.703	-3.147
C11	-0.703	-3.147
C12	-1.463	-1.933
H13	2.559	1.954
H14	1.233	4.108
H15	-1.233	4.108
H16	-2.559	1.954
H17	2.559	-1.954
H18	1.233	-4.108
H19	-1.233	-4.108
H20	-2.559	-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		1.5213	1.4386	2.0938	1.3884	2.3867	2.7782	2.4771	2.7946	3.9080	4.1586	3.4667	2.1926	3.3864	3.8749	3.4886	3.2789	4.8955	5.2453	4.2561
C2	1.5213		2.0938	1.4386	2.7946	3.9080	4.1586	3.4667	1.3884	2.3867	2.7782	2.4771	3.2789	4.8955	5.2453	4.2561	2.1926	3.3864	3.8749	3.4886
C3	1.4386	2.0938		1.5213	2.4771	2.7782	2.3867	1.3884	3.4667	4.1586	3.9080	2.7946	3.4886	3.8749	3.3864	2.1926	4.2561	5.2453	4.8955	3.2789
C4	2.0938	1.4386	1.5213		3.4667	4.1586	3.9080	2.7946	2.4771	2.7782	2.3867	1.3884	4.2561	5.2453	4.8955	3.2789	3.4886	3.8749	3.3864	2.1926
C5	1.3884	2.7946	2.4771	3.4667		1.4322	2.4825	2.9253	3.8666	5.1371	5.5228	4.8485	1.0965	2.1866	3.4634	4.0217	4.0386	6.0455	6.6153	5.5930
C6	2.3867	3.9080	2.7782	4.1586	1.4322		1.4055	2.4825	5.1371	6.2946	6.4496	5.5228	2.2069	1.0972	2.1609	3.4733	5.4281	7.2745	7.5089	6.0546
C7	2.7782	4.1586	2.3867	3.9080	2.4825	1.4055		1.4322	5.5228	6.4496	6.2946	5.1371	3.4733	2.1609	1.0972	2.2069	6.0546	7.5089	7.2745	5.4281
C8	2.4771	3.4667	1.3884	2.7946	2.9253	2.4825	1.4322		4.8485	5.5228	5.1371	3.8666	4.0217	3.4634	2.1866	1.0965	5.5930	6.6153	6.0455	4.0386
C9	2.7946	1.3884	3.4667	2.4771	3.8666	5.1371	5.5228	4.8485		1.4322	2.4825	2.9253	4.0386	6.0455	6.6153	5.5930	1.0965	2.1866	3.4634	4.0217
C10	3.9080	2.3867	4.1586	2.7782	5.1371	6.2946	6.4496	5.5228	1.4322		1.4055	2.4825	5.4281	7.2745	7.5089	6.0546	2.2069	1.0972	2.1609	3.4733
C11	4.1586	2.7782	3.9080	2.3867	5.5228	6.4496	6.2946	5.1371	2.4825	1.4055		1.4322	6.0546	7.5089	7.2745	5.4281	3.4733	2.1609	1.0972	2.2069
C12	3.4667	2.4771	2.7946	1.3884	4.8485	5.5228	5.1371	3.8666	2.9253	2.4825	1.4322		5.5930	6.6153	6.0455	4.0386	4.0217	3.4634	2.1866	1.0965
H13	2.1926	3.2789	3.4886	4.2561	1.0965	2.2069	3.4733	4.0217	4.0386	5.4281	6.0546	5.5930		2.5296	4.3611	5.1179	3.9073	6.2048	7.1498	6.4389
H14	3.3864	4.8955	3.8749	5.2453	2.1866	1.0972	2.1609	3.4634	6.0455	7.2745	7.5089	6.6153	2.5296		2.4659	4.3611	6.2048	8.2157	8.5778	7.1498
H15	3.8749	5.2453	3.3864	4.8955	3.4634	2.1609	1.0972	2.1866	6.6153	7.5089	7.2745	6.0455	4.3611	2.4659		2.5296	7.1498	8.5778	8.2157	6.2048
H16	3.4886	4.2561	2.1926	3.2789	4.0217	3.4733	2.2069	1.0965	5.5930	6.0546	5.4281	4.0386	5.1179	4.3611	2.5296		6.4389	7.1498	6.2048	3.9073
H17	3.2789	2.1926	4.2561	3.4886	4.0386	5.4281	6.0546	5.5930	1.0965	2.2069	3.4733	4.0217	3.9073	6.2048	7.1498	6.4389		2.5296	4.3611	5.1179
H18	4.8955	3.3864	5.2453	3.8749	6.0455	7.2745	7.5089	6.6153	2.1866	1.0972	2.1609	3.4634	6.2048	8.2157	8.5778	7.1498	2.5296		2.4659	4.3611
H19	5.2453	3.8749	4.8955	3.3864	6.6153	7.5089	7.2745	6.0455	3.4634	2.1609	1.0972	2.1866	7.1498	8.5778	8.2157	6.2048	4.3611	2.4659		2.5296
H20	4.2561	3.4886	3.2789	2.1926	5.5930	6.0546	5.4281	4.0386	4.0217	3.4733	2.2069	1.0965	6.4389	7.1498	6.2048	3.9073	5.1179	4.3611	2.5296

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	147.630
C1	C3	C4	90.000	C1	C3	C8	122.370
C1	C5	C6	115.585	C1	C5	H13	123.432
C2	C1	C3	90.000	C2	C1	C5	147.630
C2	C4	C3	90.000	C2	C4	C12	122.370
C2	C9	C10	115.585	C2	C9	H17	123.432
C3	C1	C5	122.370	C3	C4	C12	147.630
C3	C8	C7	115.585	C3	C8	H16	123.432
C4	C2	C9	122.370	C4	C3	C8	147.630
C4	C12	C11	115.585	C4	C12	H20	123.432
C5	C6	C7	122.045	C5	C6	H14	119.057
C6	C5	H13	120.983	C6	C7	C8	122.045
C6	C7	H15	118.898	C7	C6	H14	118.898
C7	C8	H16	120.983	C8	C7	H15	119.057
C9	C10	C11	122.045	C9	C10	H18	119.057
C10	C9	H17	120.983	C10	C11	C12	122.045
C10	C11	H19	118.898	C11	C10	H18	118.898
C11	C12	H20	120.983	C12	C11	H19	119.057

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

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

using model chemistry: MP4=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)