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	-72.460650
Energy at 298.15K	-72.468567
HF Energy	-72.460650
Nuclear repulsion energy	281.409695

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	3244	3244	0.00
2	A_g	3221	3221	0.00
3	A_g	1755	1755	0.00
4	A_g	1550	1550	0.00
5	A_g	1448	1448	0.00
6	A_g	1214	1214	0.00
7	A_g	1160	1160	0.00
8	A_g	1021	1021	0.00
9	A_g	780	780	0.00
10	A_g	397	397	0.00
11	A_u	1050	1050	0.00
12	A_u	967	967	0.00
13	A_u	772	772	0.00
14	A_u	589	589	0.00
15	A_u	152	152	0.00
16	B_1g	1051	1051	0.00
17	B_1g	949	949	0.00
18	B_1g	727	727	0.00
19	B_1g	469	469	0.00
20	B_1u	3242	3242	80.87
21	B_1u	3220	3220	55.19
22	B_1u	1674	1674	0.69
23	B_1u	1474	1474	48.39
24	B_1u	1341	1341	25.41
25	B_1u	1207	1207	4.80
26	B_1u	1054	1054	1.89
27	B_1u	997	997	26.04
28	B_1u	624	624	4.05
29	B_2g	1020	1020	0.00
30	B_2g	825	825	0.00
31	B_2g	466	466	0.00
32	B_2g	333	333	0.00
33	B_2u	3236	3236	87.25
34	B_2u	3198	3198	5.56
35	B_2u	1687	1687	1.20
36	B_2u	1493	1493	8.96
37	B_2u	1305	1305	4.88
38	B_2u	1159	1159	11.60
39	B_2u	1074	1074	0.00
40	B_2u	727	727	1.21
41	B_2u	205	205	1.13
42	B_3g	3234	3234	0.00
43	B_3g	3198	3198	0.00
44	B_3g	1690	1690	0.00
45	B_3g	1496	1496	0.00
46	B_3g	1321	1321	0.00
47	B_3g	1129	1129	0.00
48	B_3g	986	986	0.00
49	B_3g	598	598	0.00
50	B_3g	565	565	0.00
51	B_3u	1009	1009	15.93
52	B_3u	805	805	234.50
53	B_3u	390	390	7.75
54	B_3u	113	113	5.55

Unscaled Zero Point Vibrational Energy (zpe) 35304.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 35304.3 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
0.09081	0.02170	0.01751

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	0.723	0.769
C2	0.723	-0.769
C3	-0.723	0.769
C4	-0.723	-0.769
C5	1.472	1.947
C6	0.707	3.170
C7	-0.707	3.170
C8	-1.472	1.947
C9	1.472	-1.947
C10	0.707	-3.170
C11	-0.707	-3.170
C12	-1.472	-1.947
H13	2.560	1.968
H14	1.237	4.124
H15	-1.237	4.124
H16	-2.560	1.968
H17	2.560	-1.968
H18	1.237	-4.124
H19	-1.237	-4.124
H20	-2.560	-1.968

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		1.5388	1.4460	2.1116	1.3955	2.4006	2.7943	2.4907	2.8178	3.9394	4.1909	3.4923	2.1933	3.3938	3.8851	3.4949	3.2964	4.9204	5.2713	4.2743
C2	1.5388		2.1116	1.4460	2.8178	3.9394	4.1909	3.4923	1.3955	2.4006	2.7943	2.4907	3.2964	4.9204	5.2713	4.2743	2.1933	3.3938	3.8851	3.4949
C3	1.4460	2.1116		1.5388	2.4907	2.7943	2.4006	1.3955	3.4923	4.1909	3.9394	2.8178	3.4949	3.8851	3.3938	2.1933	4.2743	5.2713	4.9204	3.2964
C4	2.1116	1.4460	1.5388		3.4923	4.1909	3.9394	2.8178	2.4907	2.7943	2.4006	1.3955	4.2743	5.2713	4.9204	3.2964	3.4949	3.8851	3.3938	2.1933
C5	1.3955	2.8178	2.4907	3.4923		1.4422	2.4986	2.9434	3.8941	5.1738	5.5616	4.8814	1.0886	2.1898	3.4748	4.0318	4.0632	6.0758	6.6479	5.6196
C6	2.4006	3.9394	2.7943	4.1909	1.4422		1.4144	2.4986	5.1738	6.3399	6.4958	5.5616	2.2088	1.0912	2.1653	3.4815	5.4615	7.3133	7.5487	6.0885
C7	2.7943	4.1909	2.4006	3.9394	2.4986	1.4144		1.4422	5.5616	6.4958	6.3399	5.1738	3.4815	2.1653	1.0912	2.2088	6.0885	7.5487	7.3133	5.4615
C8	2.4907	3.4923	1.3955	2.8178	2.9434	2.4986	1.4422		4.8814	5.5616	5.1738	3.8941	4.0318	3.4748	2.1898	1.0886	5.6196	6.6479	6.0758	4.0632
C9	2.8178	1.3955	3.4923	2.4907	3.8941	5.1738	5.5616	4.8814		1.4422	2.4986	2.9434	4.0632	6.0758	6.6479	5.6196	1.0886	2.1898	3.4748	4.0318
C10	3.9394	2.4006	4.1909	2.7943	5.1738	6.3399	6.4958	5.5616	1.4422		1.4144	2.4986	5.4615	7.3133	7.5487	6.0885	2.2088	1.0912	2.1653	3.4815
C11	4.1909	2.7943	3.9394	2.4006	5.5616	6.4958	6.3399	5.1738	2.4986	1.4144		1.4422	6.0885	7.5487	7.3133	5.4615	3.4815	2.1653	1.0912	2.2088
C12	3.4923	2.4907	2.8178	1.3955	4.8814	5.5616	5.1738	3.8941	2.9434	2.4986	1.4422		5.6196	6.6479	6.0758	4.0632	4.0318	3.4748	2.1898	1.0886
H13	2.1933	3.2964	3.4949	4.2743	1.0886	2.2088	3.4815	4.0318	4.0632	5.4615	6.0885	5.6196		2.5303	4.3663	5.1201	3.9353	6.2339	7.1780	6.4577
H14	3.3938	4.9204	3.8851	5.2713	2.1898	1.0912	2.1653	3.4748	6.0758	7.3133	7.5487	6.6479	2.5303		2.4731	4.3663	6.2339	8.2483	8.6111	7.1780
H15	3.8851	5.2713	3.3938	4.9204	3.4748	2.1653	1.0912	2.1898	6.6479	7.5487	7.3133	6.0758	4.3663	2.4731		2.5303	7.1780	8.6111	8.2483	6.2339
H16	3.4949	4.2743	2.1933	3.2964	4.0318	3.4815	2.2088	1.0886	5.6196	6.0885	5.4615	4.0632	5.1201	4.3663	2.5303		6.4577	7.1780	6.2339	3.9353
H17	3.2964	2.1933	4.2743	3.4949	4.0632	5.4615	6.0885	5.6196	1.0886	2.2088	3.4815	4.0318	3.9353	6.2339	7.1780	6.4577		2.5303	4.3663	5.1201
H18	4.9204	3.3938	5.2713	3.8851	6.0758	7.3133	7.5487	6.6479	2.1898	1.0912	2.1653	3.4748	6.2339	8.2483	8.6111	7.1780	2.5303		2.4731	4.3663
H19	5.2713	3.8851	4.9204	3.3938	6.6479	7.5487	7.3133	6.0758	3.4748	2.1653	1.0912	2.1898	7.1780	8.6111	8.2483	6.2339	4.3663	2.4731		2.5303
H20	4.2743	3.4949	3.2964	2.1933	5.6196	6.0885	5.4615	4.0632	4.0318	3.4815	2.2088	1.0886	6.4577	7.1780	6.2339	3.9353	5.1201	4.3663	2.5303

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	147.554
C1	C3	C4	90.000	C1	C3	C8	122.446
C1	C5	C6	115.542	C1	C5	H13	123.529
C2	C1	C3	90.000	C2	C1	C5	147.554
C2	C4	C3	90.000	C2	C4	C12	122.446
C2	C9	C10	115.542	C2	C9	H17	123.529
C3	C1	C5	122.446	C3	C4	C12	147.554
C3	C8	C7	115.542	C3	C8	H16	123.529
C4	C2	C9	122.446	C4	C3	C8	147.554
C4	C12	C11	115.542	C4	C12	H20	123.529
C5	C6	C7	122.012	C5	C6	H14	118.968
C6	C5	H13	120.929	C6	C7	C8	122.012
C6	C7	H15	119.020	C7	C6	H14	119.020
C7	C8	H16	120.929	C8	C7	H15	118.968
C9	C10	C11	122.012	C9	C10	H18	118.968
C10	C9	H17	120.929	C10	C11	C12	122.012
C10	C11	H19	119.020	C11	C10	H18	119.020
C11	C12	H20	120.929	C12	C11	H19	118.968

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.415
2	C	-0.415
3	C	-0.415
4	C	-0.415
5	C	0.170
6	C	-0.338
7	C	-0.338
8	C	0.170
9	C	0.170
10	C	-0.338
11	C	-0.338
12	C	0.170
13	H	0.312
14	H	0.270
15	H	0.270
16	H	0.312
17	H	0.312
18	H	0.270
19	H	0.270
20	H	0.312

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	-75.100	0.000	0.000
y	0.000	-59.153	0.000
z	0.000	0.000	-58.160

Traceless
	x	y	z
x	-16.444	0.000	0.000
y	0.000	7.477	0.000
z	0.000	0.000	8.967

Polar
3z²-r²	17.934
x²-y²	-15.947
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	6.583	0.000	0.000
y	0.000	19.362	0.000
z	0.000	0.000	29.954

<r²> (average value of r²) Å²

<r²>	437.839
(<r²>)^1/2	20.925

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)