CCCBDB calculation results Page

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

Energy calculated at wB97X-D/CEP-121G*

	hartrees
Energy at 0K	-72.616568
Energy at 298.15K	-72.624415
HF Energy	-72.616568
Nuclear repulsion energy	284.754726

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 wB97X-D/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3205	3205	0.00
2	A_g	3188	3188	0.00
3	A_g	1714	1714	0.00
4	A_g	1507	1507	0.00
5	A_g	1434	1434	0.00
6	A_g	1185	1185	0.00
7	A_g	1133	1133	0.00
8	A_g	1004	1004	0.00
9	A_g	776	776	0.00
10	A_g	396	396	0.00
11	A_u	1008	1008	0.00
12	A_u	968	968	0.00
13	A_u	860	860	0.00
14	A_u	590	590	0.00
15	A_u	150	150	0.00
16	B_1g	997	997	0.00
17	B_1g	901	901	0.00
18	B_1g	748	748	0.00
19	B_1g	473	473	0.00
20	B_1u	3203	3203	96.69
21	B_1u	3187	3187	23.76
22	B_1u	1650	1650	0.71
23	B_1u	1465	1465	39.92
24	B_1u	1281	1281	27.22
25	B_1u	1169	1169	16.60
26	B_1u	1040	1040	0.16
27	B_1u	980	980	37.28
28	B_1u	619	619	4.56
29	B_2g	959	959	0.00
30	B_2g	774	774	0.00
31	B_2g	478	478	0.00
32	B_2g	328	328	0.00
33	B_2u	3197	3197	108.64
34	B_2u	3176	3176	0.92
35	B_2u	1655	1655	2.08
36	B_2u	1484	1484	4.74
37	B_2u	1288	1288	4.44
38	B_2u	1139	1139	12.57
39	B_2u	1065	1065	0.11
40	B_2u	726	726	0.69
41	B_2u	206	206	0.99
42	B_3g	3196	3196	0.00
43	B_3g	3175	3175	0.00
44	B_3g	1657	1657	0.00
45	B_3g	1486	1486	0.00
46	B_3g	1300	1300	0.00
47	B_3g	1105	1105	0.00
48	B_3g	984	984	0.00
49	B_3g	599	599	0.00
50	B_3g	561	561	0.00
51	B_3u	948	948	11.79
52	B_3u	756	756	172.78
53	B_3u	390	390	3.27
54	B_3u	113	113	3.30

Unscaled Zero Point Vibrational Energy (zpe) 34785.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 34785.8 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 wB97X-D/CEP-121G*

A	B	C
0.09330	0.02223	0.01795

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

Geometric Data calculated at wB97X-D/CEP-121G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.713	0.760
C2	0.713	-0.760
C3	-0.713	0.760
C4	-0.713	-0.760
C5	1.451	1.921
C6	0.697	3.133
C7	-0.697	3.133
C8	-1.451	1.921
C9	1.451	-1.921
C10	0.697	-3.133
C11	-0.697	-3.133
C12	-1.451	-1.921
H13	2.537	1.942
H14	1.226	4.083
H15	-1.226	4.083
H16	-2.537	1.942
H17	2.537	-1.942
H18	1.226	-4.083
H19	-1.226	-4.083
H20	-2.537	-1.942

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		1.5210	1.4255	2.0846	1.3755	2.3724	2.7594	2.4551	2.7815	3.8933	4.1406	3.4456	2.1737	3.3623	3.8470	3.4582	3.2606	4.8710	5.2174	4.2268
C2	1.5210		2.0846	1.4255	2.7815	3.8933	4.1406	3.4456	1.3755	2.3724	2.7594	2.4551	3.2606	4.8710	5.2174	4.2268	2.1737	3.3623	3.8470	3.4582
C3	1.4255	2.0846		1.5210	2.4551	2.7594	2.3724	1.3755	3.4456	4.1406	3.8933	2.7815	3.4582	3.8470	3.3623	2.1737	4.2268	5.2174	4.8710	3.2606
C4	2.0846	1.4255	1.5210		3.4456	4.1406	3.8933	2.7815	2.4551	2.7594	2.3724	1.3755	4.2268	5.2174	4.8710	3.2606	3.4582	3.8470	3.3623	2.1737
C5	1.3755	2.7815	2.4551	3.4456		1.4268	2.4654	2.9010	3.8427	5.1100	5.4914	4.8148	1.0871	2.1738	3.4405	3.9880	4.0131	6.0090	6.5742	5.5522
C6	2.3724	3.8933	2.7594	4.1406	1.4268		1.3935	2.4654	5.1100	6.2656	6.4186	5.4914	2.1924	1.0879	2.1447	3.4465	5.3980	7.2356	7.4679	6.0175
C7	2.7594	4.1406	2.3724	3.8933	2.4654	1.3935		1.4268	5.4914	6.4186	6.2656	5.1100	3.4465	2.1447	1.0879	2.1924	6.0175	7.4679	7.2356	5.3980
C8	2.4551	3.4456	1.3755	2.7815	2.9010	2.4654	1.4268		4.8148	5.4914	5.1100	3.8427	3.9880	3.4405	2.1738	1.0871	5.5522	6.5742	6.0090	4.0131
C9	2.7815	1.3755	3.4456	2.4551	3.8427	5.1100	5.4914	4.8148		1.4268	2.4654	2.9010	4.0131	6.0090	6.5742	5.5522	1.0871	2.1738	3.4405	3.9880
C10	3.8933	2.3724	4.1406	2.7594	5.1100	6.2656	6.4186	5.4914	1.4268		1.3935	2.4654	5.3980	7.2356	7.4679	6.0175	2.1924	1.0879	2.1447	3.4465
C11	4.1406	2.7594	3.8933	2.3724	5.4914	6.4186	6.2656	5.1100	2.4654	1.3935		1.4268	6.0175	7.4679	7.2356	5.3980	3.4465	2.1447	1.0879	2.1924
C12	3.4456	2.4551	2.7815	1.3755	4.8148	5.4914	5.1100	3.8427	2.9010	2.4654	1.4268		5.5522	6.5742	6.0090	4.0131	3.9880	3.4405	2.1738	1.0871
H13	2.1737	3.2606	3.4582	4.2268	1.0871	2.1924	3.4465	3.9880	4.0131	5.3980	6.0175	5.5522		2.5115	4.3299	5.0749	3.8835	6.1663	7.1038	6.3903
H14	3.3623	4.8710	3.8470	5.2174	2.1738	1.0879	2.1447	3.4405	6.0090	7.2356	7.4679	6.5742	2.5115		2.4514	4.3299	6.1663	8.1669	8.5269	7.1038
H15	3.8470	5.2174	3.3623	4.8710	3.4405	2.1447	1.0879	2.1738	6.5742	7.4679	7.2356	6.0090	4.3299	2.4514		2.5115	7.1038	8.5269	8.1669	6.1663
H16	3.4582	4.2268	2.1737	3.2606	3.9880	3.4465	2.1924	1.0871	5.5522	6.0175	5.3980	4.0131	5.0749	4.3299	2.5115		6.3903	7.1038	6.1663	3.8835
H17	3.2606	2.1737	4.2268	3.4582	4.0131	5.3980	6.0175	5.5522	1.0871	2.1924	3.4465	3.9880	3.8835	6.1663	7.1038	6.3903		2.5115	4.3299	5.0749
H18	4.8710	3.3623	5.2174	3.8470	6.0090	7.2356	7.4679	6.5742	2.1738	1.0879	2.1447	3.4405	6.1663	8.1669	8.5269	7.1038	2.5115		2.4514	4.3299
H19	5.2174	3.8470	4.8710	3.3623	6.5742	7.4679	7.2356	6.0090	3.4405	2.1447	1.0879	2.1738	7.1038	8.5269	8.1669	6.1663	4.3299	2.4514		2.5115
H20	4.2268	3.4582	3.2606	2.1737	5.5522	6.0175	5.3980	4.0131	3.9880	3.4465	2.1924	1.0871	6.3903	7.1038	6.1663	3.8835	5.0749	4.3299	2.5115

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	115.673	C1	C5	H13	123.511
C2	C1	C3	90.000	C2	C1	C5	147.563
C2	C4	C3	90.000	C2	C4	C12	122.437
C2	C9	C10	115.673	C2	C9	H17	123.511
C3	C1	C5	122.437	C3	C4	C12	147.563
C3	C8	C7	115.673	C3	C8	H16	123.511
C4	C2	C9	122.437	C4	C3	C8	147.563
C4	C12	C11	115.673	C4	C12	H20	123.511
C5	C6	C7	121.890	C5	C6	H14	119.018
C6	C5	H13	120.816	C6	C7	C8	121.890
C6	C7	H15	119.092	C7	C6	H14	119.092
C7	C8	H16	120.816	C8	C7	H15	119.018
C9	C10	C11	121.890	C9	C10	H18	119.018
C10	C9	H17	120.816	C10	C11	C12	121.890
C10	C11	H19	119.092	C11	C10	H18	119.092
C11	C12	H20	120.816	C12	C11	H19	119.018

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	0.315
2	C	0.315
3	C	0.315
4	C	0.315
5	C	-0.568
6	C	-0.218
7	C	-0.218
8	C	-0.568
9	C	-0.568
10	C	-0.218
11	C	-0.218
12	C	-0.568
13	H	0.256
14	H	0.214
15	H	0.214
16	H	0.256
17	H	0.256
18	H	0.214
19	H	0.214
20	H	0.256

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	-74.792	0.000	0.000
y	0.000	-58.832	0.000
z	0.000	0.000	-58.590

Traceless
	x	y	z
x	-16.081	0.000	0.000
y	0.000	7.859	0.000
z	0.000	0.000	8.222

Polar
3z²-r²	16.444
x²-y²	-15.960
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	8.309	0.000	0.000
y	0.000	20.086	0.000
z	0.000	0.000	31.500

<r²> (average value of r²) Å²

<r²>	428.468
(<r²>)^1/2	20.699

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: wB97X-D/CEP-121G*

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: wB97X-D/CEP-121G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)