CCCBDB calculation results Page

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

Energy calculated at wB97X-D/CEP-31G*

	hartrees
Energy at 0K	-72.569701
Energy at 298.15K	-72.577409
HF Energy	-72.569701
Nuclear repulsion energy	282.419435

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-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3228	3228	0.00
2	A_g	3209	3209	0.00
3	A_g	1744	1744	0.00
4	A_g	1542	1542	0.00
5	A_g	1441	1441	0.00
6	A_g	1186	1186	0.00
7	A_g	1161	1161	0.00
8	A_g	1018	1018	0.00
9	A_g	779	779	0.00
10	A_g	394	394	0.00
11	A_u	1016	1016	0.00
12	A_u	937	937	0.00
13	A_u	763	763	0.00
14	A_u	577	577	0.00
15	A_u	147	147	0.00
16	B_1g	1017	1017	0.00
17	B_1g	922	922	0.00
18	B_1g	713	713	0.00
19	B_1g	464	464	0.00
20	B_1u	3226	3226	75.77
21	B_1u	3209	3209	38.43
22	B_1u	1675	1675	0.97
23	B_1u	1469	1469	37.25
24	B_1u	1327	1327	40.71
25	B_1u	1176	1176	9.44
26	B_1u	1049	1049	0.13
27	B_1u	1001	1001	34.01
28	B_1u	610	610	4.97
29	B_2g	984	984	0.00
30	B_2g	802	802	0.00
31	B_2g	457	457	0.00
32	B_2g	326	326	0.00
33	B_2u	3221	3221	79.28
34	B_2u	3190	3190	3.77
35	B_2u	1683	1683	1.64
36	B_2u	1489	1489	4.56
37	B_2u	1286	1286	6.21
38	B_2u	1141	1141	11.93
39	B_2u	1060	1060	0.06
40	B_2u	717	717	1.02
41	B_2u	202	202	1.05
42	B_3g	3220	3220	0.00
43	B_3g	3190	3190	0.00
44	B_3g	1681	1681	0.00
45	B_3g	1490	1490	0.00
46	B_3g	1293	1293	0.00
47	B_3g	1112	1112	0.00
48	B_3g	958	958	0.00
49	B_3g	577	577	0.00
50	B_3g	553	553	0.00
51	B_3u	976	976	15.72
52	B_3u	784	784	213.53
53	B_3u	378	378	5.06
54	B_3u	112	112	4.38

Unscaled Zero Point Vibrational Energy (zpe) 34940.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 34940.2 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-31G*

A	B	C
0.09146	0.02188	0.01766

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

Geometric Data calculated at wB97X-D/CEP-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.718	0.765
C2	0.718	-0.765
C3	-0.718	0.765
C4	-0.718	-0.765
C5	1.467	1.939
C6	0.705	3.156
C7	-0.705	3.156
C8	-1.467	1.939
C9	1.467	-1.939
C10	0.705	-3.156
C11	-0.705	-3.156
C12	-1.467	-1.939
H13	2.557	1.958
H14	1.233	4.112
H15	-1.233	4.112
H16	-2.557	1.958
H17	2.557	-1.958
H18	1.233	-4.112
H19	-1.233	-4.112
H20	-2.557	-1.958

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		1.5293	1.4363	2.0980	1.3927	2.3919	2.7831	2.4804	2.8055	3.9211	4.1713	3.4761	2.1922	3.3870	3.8748	3.4857	3.2856	4.9040	5.2528	4.2591
C2	1.5293		2.0980	1.4363	2.8055	3.9211	4.1713	3.4761	1.3927	2.3919	2.7831	2.4804	3.2856	4.9040	5.2528	4.2591	2.1922	3.3870	3.8748	3.4857
C3	1.4363	2.0980		1.5293	2.4804	2.7831	2.3919	1.3927	3.4761	4.1713	3.9211	2.8055	3.4857	3.8748	3.3870	2.1922	4.2591	5.2528	4.9040	3.2856
C4	2.0980	1.4363	1.5293		3.4761	4.1713	3.9211	2.8055	2.4804	2.7831	2.3919	1.3927	4.2591	5.2528	4.9040	3.2856	3.4857	3.8748	3.3870	2.1922
C5	1.3927	2.8055	2.4804	3.4761		1.4361	2.4893	2.9332	3.8783	5.1523	5.5390	4.8626	1.0904	2.1856	3.4657	4.0234	4.0471	6.0559	6.6263	5.6016
C6	2.3919	3.9211	2.7831	4.1713	1.4361		1.4095	2.4893	5.1523	6.3130	6.4684	5.5390	2.2058	1.0922	2.1608	3.4747	5.4398	7.2879	7.5227	6.0662
C7	2.7831	4.1713	2.3919	3.9211	2.4893	1.4095		1.4361	5.5390	6.4684	6.3130	5.1523	3.4747	2.1608	1.0922	2.2058	6.0662	7.5227	7.2879	5.4398
C8	2.4804	3.4761	1.3927	2.8055	2.9332	2.4893	1.4361		4.8626	5.5390	5.1523	3.8783	4.0234	3.4657	2.1856	1.0904	5.6016	6.6263	6.0559	4.0471
C9	2.8055	1.3927	3.4761	2.4804	3.8783	5.1523	5.5390	4.8626		1.4361	2.4893	2.9332	4.0471	6.0559	6.6263	5.6016	1.0904	2.1856	3.4657	4.0234
C10	3.9211	2.3919	4.1713	2.7831	5.1523	6.3130	6.4684	5.5390	1.4361		1.4095	2.4893	5.4398	7.2879	7.5227	6.0662	2.2058	1.0922	2.1608	3.4747
C11	4.1713	2.7831	3.9211	2.3919	5.5390	6.4684	6.3130	5.1523	2.4893	1.4095		1.4361	6.0662	7.5227	7.2879	5.4398	3.4747	2.1608	1.0922	2.2058
C12	3.4761	2.4804	2.8055	1.3927	4.8626	5.5390	5.1523	3.8783	2.9332	2.4893	1.4361		5.6016	6.6263	6.0559	4.0471	4.0234	3.4657	2.1856	1.0904
H13	2.1922	3.2856	3.4857	4.2591	1.0904	2.2058	3.4747	4.0234	4.0471	5.4398	6.0662	5.6016		2.5281	4.3593	5.1136	3.9167	6.2133	7.1566	6.4413
H14	3.3870	4.9040	3.8748	5.2528	2.1856	1.0922	2.1608	3.4657	6.0559	7.2879	7.5227	6.6263	2.5281		2.4664	4.3593	6.2133	8.2246	8.5864	7.1566
H15	3.8748	5.2528	3.3870	4.9040	3.4657	2.1608	1.0922	2.1856	6.6263	7.5227	7.2879	6.0559	4.3593	2.4664		2.5281	7.1566	8.5864	8.2246	6.2133
H16	3.4857	4.2591	2.1922	3.2856	4.0234	3.4747	2.2058	1.0904	5.6016	6.0662	5.4398	4.0471	5.1136	4.3593	2.5281		6.4413	7.1566	6.2133	3.9167
H17	3.2856	2.1922	4.2591	3.4857	4.0471	5.4398	6.0662	5.6016	1.0904	2.2058	3.4747	4.0234	3.9167	6.2133	7.1566	6.4413		2.5281	4.3593	5.1136
H18	4.9040	3.3870	5.2528	3.8748	6.0559	7.2879	7.5227	6.6263	2.1856	1.0922	2.1608	3.4657	6.2133	8.2246	8.5864	7.1566	2.5281		2.4664	4.3593
H19	5.2528	3.8748	4.9040	3.3870	6.6263	7.5227	7.2879	6.0559	3.4657	2.1608	1.0922	2.1856	7.1566	8.5864	8.2246	6.2133	4.3593	2.4664		2.5281
H20	4.2591	3.4857	3.2856	2.1922	5.6016	6.0662	5.4398	4.0471	4.0234	3.4747	2.2058	1.0904	6.4413	7.1566	6.2133	3.9167	5.1136	4.3593	2.5281

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	147.493
C1	C3	C4	90.000	C1	C3	C8	122.507
C1	C5	C6	115.453	C1	C5	H13	123.517
C2	C1	C3	90.000	C2	C1	C5	147.493
C2	C4	C3	90.000	C2	C4	C12	122.507
C2	C9	C10	115.453	C2	C9	H17	123.517
C3	C1	C5	122.507	C3	C4	C12	147.493
C3	C8	C7	115.453	C3	C8	H16	123.517
C4	C2	C9	122.507	C4	C3	C8	147.493
C4	C12	C11	115.453	C4	C12	H20	123.517
C5	C6	C7	122.040	C5	C6	H14	119.023
C6	C5	H13	121.030	C6	C7	C8	122.040
C6	C7	H15	118.938	C7	C6	H14	118.938
C7	C8	H16	121.030	C8	C7	H15	119.023
C9	C10	C11	122.040	C9	C10	H18	119.023
C10	C9	H17	121.030	C10	C11	C12	122.040
C10	C11	H19	118.938	C11	C10	H18	118.938
C11	C12	H20	121.030	C12	C11	H19	119.023

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.393
2	C	-0.393
3	C	-0.393
4	C	-0.393
5	C	0.137
6	C	-0.372
7	C	-0.372
8	C	0.137
9	C	0.137
10	C	-0.372
11	C	-0.372
12	C	0.137
13	H	0.333
14	H	0.295
15	H	0.295
16	H	0.333
17	H	0.333
18	H	0.295
19	H	0.295
20	H	0.333

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	-74.424	0.000	0.000
y	0.000	-58.339	0.000
z	0.000	0.000	-57.579

Traceless
	x	y	z
x	-16.465	0.000	0.000
y	0.000	7.663	0.000
z	0.000	0.000	8.803

Polar
3z²-r²	17.605
x²-y²	-16.085
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	7.172	0.000	0.000
y	0.000	19.718	0.000
z	0.000	0.000	31.241

<r²> (average value of r²) Å²

<r²>	434.390
(<r²>)^1/2	20.842

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: wB97X-D/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: wB97X-D/CEP-31G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)