CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-72.509528
Energy at 298.15K	-72.517197
HF Energy	-72.509528
Nuclear repulsion energy	281.622877

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 B3LYP/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3196	3087	0.00
2	A_g	3177	3068	0.00
3	A_g	1708	1649	0.00
4	A_g	1517	1465	0.00
5	A_g	1422	1373	0.00
6	A_g	1172	1132	0.00
7	A_g	1140	1100	0.00
8	A_g	1008	973	0.00
9	A_g	768	742	0.00
10	A_g	390	377	0.00
11	A_u	998	964	0.00
12	A_u	937	905	0.00
13	A_u	795	768	0.00
14	A_u	572	552	0.00
15	A_u	148	143	0.00
16	B_1g	999	965	0.00
17	B_1g	913	882	0.00
18	B_1g	710	686	0.00
19	B_1g	462	446	0.00
20	B_1u	3195	3085	46.02
21	B_1u	3176	3067	28.38
22	B_1u	1634	1578	0.00
23	B_1u	1449	1399	35.16
24	B_1u	1329	1283	34.76
25	B_1u	1162	1122	6.80
26	B_1u	1039	1003	0.10
27	B_1u	989	955	23.39
28	B_1u	606	585	4.97
29	B_2g	972	939	0.00
30	B_2g	793	766	0.00
31	B_2g	474	458	0.00
32	B_2g	323	312	0.00
33	B_2u	3189	3080	44.64
34	B_2u	3156	3048	1.98
35	B_2u	1629	1574	1.40
36	B_2u	1462	1412	5.64
37	B_2u	1275	1231	5.05
38	B_2u	1130	1092	12.00
39	B_2u	1048	1012	0.19
40	B_2u	711	686	0.93
41	B_2u	204	197	0.91
42	B_3g	3188	3079	0.00
43	B_3g	3156	3048	0.00
44	B_3g	1643	1586	0.00
45	B_3g	1464	1413	0.00
46	B_3g	1287	1243	0.00
47	B_3g	1099	1062	0.00
48	B_3g	952	920	0.00
49	B_3g	575	556	0.00
50	B_3g	552	533	0.00
51	B_3u	964	931	22.71
52	B_3u	777	751	221.95
53	B_3u	379	366	3.41
54	B_3u	111	107	3.72

Unscaled Zero Point Vibrational Energy (zpe) 34561.9 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 33376.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/CEP-31G*

A	B	C
0.09097	0.02175	0.01755

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.721	0.765
C2	0.721	-0.765
C3	-0.721	0.765
C4	-0.721	-0.765
C5	1.470	1.945
C6	0.707	3.166
C7	-0.707	3.166
C8	-1.470	1.945
C9	1.470	-1.945
C10	0.707	-3.166
C11	-0.707	-3.166
C12	-1.470	-1.945
H13	2.562	1.967
H14	1.237	4.123
H15	-1.237	4.123
H16	-2.562	1.967
H17	2.562	-1.967
H18	1.237	-4.123
H19	-1.237	-4.123
H20	-2.562	-1.967

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		1.5305	1.4428	2.1034	1.3975	2.4010	2.7937	2.4889	2.8122	3.9315	4.1829	3.4856	2.1982	3.3976	3.8878	3.4966	3.2943	4.9159	5.2666	4.2715
C2	1.5305		2.1034	1.4428	2.8122	3.9315	4.1829	3.4856	1.3975	2.4010	2.7937	2.4889	3.2943	4.9159	5.2666	4.2715	2.1982	3.3976	3.8878	3.4966
C3	1.4428	2.1034		1.5305	2.4889	2.7937	2.4010	1.3975	3.4856	4.1829	3.9315	2.8122	3.4966	3.8878	3.3976	2.1982	4.2715	5.2666	4.9159	3.2943
C4	2.1034	1.4428	1.5305		3.4856	4.1829	3.9315	2.8122	2.4889	2.7937	2.4010	1.3975	4.2715	5.2666	4.9159	3.2943	3.4966	3.8878	3.3976	2.1982
C5	1.3975	2.8122	2.4889	3.4856		1.4396	2.4956	2.9397	3.8910	5.1683	5.5559	4.8766	1.0927	2.1904	3.4746	4.0322	4.0618	6.0734	6.6454	5.6181
C6	2.4010	3.9315	2.7937	4.1829	1.4396		1.4137	2.4956	5.1683	6.3325	6.4883	5.5559	2.2095	1.0945	2.1671	3.4823	5.4579	7.3090	7.5445	6.0855
C7	2.7937	4.1829	2.4010	3.9315	2.4956	1.4137		1.4396	5.5559	6.4883	6.3325	5.1683	3.4823	2.1671	1.0945	2.2095	6.0855	7.5445	7.3090	5.4579
C8	2.4889	3.4856	1.3975	2.8122	2.9397	2.4956	1.4396		4.8766	5.5559	5.1683	3.8910	4.0322	3.4746	2.1904	1.0927	5.6181	6.6454	6.0734	4.0618
C9	2.8122	1.3975	3.4856	2.4889	3.8910	5.1683	5.5559	4.8766		1.4396	2.4956	2.9397	4.0618	6.0734	6.6454	5.6181	1.0927	2.1904	3.4746	4.0322
C10	3.9315	2.4010	4.1829	2.7937	5.1683	6.3325	6.4883	5.5559	1.4396		1.4137	2.4956	5.4579	7.3090	7.5445	6.0855	2.2095	1.0945	2.1671	3.4823
C11	4.1829	2.7937	3.9315	2.4010	5.5559	6.4883	6.3325	5.1683	2.4956	1.4137		1.4396	6.0855	7.5445	7.3090	5.4579	3.4823	2.1671	1.0945	2.2095
C12	3.4856	2.4889	2.8122	1.3975	4.8766	5.5559	5.1683	3.8910	2.9397	2.4956	1.4396		5.6181	6.6454	6.0734	4.0618	4.0322	3.4746	2.1904	1.0927
H13	2.1982	3.2943	3.4966	4.2715	1.0927	2.2095	3.4823	4.0322	4.0618	5.4579	6.0855	5.6181		2.5313	4.3692	5.1246	3.9332	6.2326	7.1783	6.4600
H14	3.3976	4.9159	3.8878	5.2666	2.1904	1.0945	2.1671	3.4746	6.0734	7.3090	7.5445	6.6454	2.5313		2.4748	4.3692	6.2326	8.2470	8.6103	7.1783
H15	3.8878	5.2666	3.3976	4.9159	3.4746	2.1671	1.0945	2.1904	6.6454	7.5445	7.3090	6.0734	4.3692	2.4748		2.5313	7.1783	8.6103	8.2470	6.2326
H16	3.4966	4.2715	2.1982	3.2943	4.0322	3.4823	2.2095	1.0927	5.6181	6.0855	5.4579	4.0618	5.1246	4.3692	2.5313		6.4600	7.1783	6.2326	3.9332
H17	3.2943	2.1982	4.2715	3.4966	4.0618	5.4579	6.0855	5.6181	1.0927	2.2095	3.4823	4.0322	3.9332	6.2326	7.1783	6.4600		2.5313	4.3692	5.1246
H18	4.9159	3.3976	5.2666	3.8878	6.0734	7.3090	7.5445	6.6454	2.1904	1.0945	2.1671	3.4746	6.2326	8.2470	8.6103	7.1783	2.5313		2.4748	4.3692
H19	5.2666	3.8878	4.9159	3.3976	6.6454	7.5445	7.3090	6.0734	3.4746	2.1671	1.0945	2.1904	7.1783	8.6103	8.2470	6.2326	4.3692	2.4748		2.5313
H20	4.2715	3.4966	3.2943	2.1982	5.6181	6.0855	5.4579	4.0618	4.0322	3.4823	2.2095	1.0927	6.4600	7.1783	6.2326	3.9332	5.1246	4.3692	2.5313

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	147.619
C1	C3	C4	90.000	C1	C3	C8	122.381
C1	C5	C6	115.613	C1	C5	H13	123.490
C2	C1	C3	90.000	C2	C1	C5	147.619
C2	C4	C3	90.000	C2	C4	C12	122.381
C2	C9	C10	115.613	C2	C9	H17	123.490
C3	C1	C5	122.381	C3	C4	C12	147.619
C3	C8	C7	115.613	C3	C8	H16	123.490
C4	C2	C9	122.381	C4	C3	C8	147.619
C4	C12	C11	115.613	C4	C12	H20	123.490
C5	C6	C7	122.006	C5	C6	H14	118.996
C6	C5	H13	120.897	C6	C7	C8	122.006
C6	C7	H15	118.998	C7	C6	H14	118.998
C7	C8	H16	120.897	C8	C7	H15	118.996
C9	C10	C11	122.006	C9	C10	H18	118.996
C10	C9	H17	120.897	C10	C11	C12	122.006
C10	C11	H19	118.998	C11	C10	H18	118.998
C11	C12	H20	120.897	C12	C11	H19	118.996

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.351
2	C	-0.351
3	C	-0.351
4	C	-0.351
5	C	0.079
6	C	-0.369
7	C	-0.369
8	C	0.079
9	C	0.079
10	C	-0.369
11	C	-0.369
12	C	0.079
13	H	0.342
14	H	0.299
15	H	0.299
16	H	0.342
17	H	0.342
18	H	0.299
19	H	0.299
20	H	0.342

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-74.779	0.000	0.000
y	0.000	-59.158	0.000
z	0.000	0.000	-58.139

Traceless
	x	y	z
x	-16.130	0.000	0.000
y	0.000	7.301	0.000
z	0.000	0.000	8.829

Polar
3z²-r²	17.659
x²-y²	-15.620
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.196	0.000	0.000
y	0.000	19.691	0.000
z	0.000	0.000	32.730

<r²> (average value of r²) Å²

<r²>	437.074
(<r²>)^1/2	20.906

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)