CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31+G**

	hartrees
Energy at 0K	-461.469861
Energy at 298.15K	-461.477291
HF Energy	-461.469861
Nuclear repulsion energy	586.840959

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 PBEPBEultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3141	3105	0.00
2	A_g	3126	3090	0.00
3	A_g	1676	1657	0.00
4	A_g	1489	1472	0.00
5	A_g	1394	1378	0.00
6	A_g	1164	1150	0.00
7	A_g	1118	1106	0.00
8	A_g	995	984	0.00
9	A_g	761	752	0.00
10	A_g	391	386	0.00
11	A_u	938	927	0.00
12	A_u	857	847	0.00
13	A_u	765	756	0.00
14	A_u	565	558	0.00
15	A_u	141	139	0.00
16	B_1g	939	928	0.00
17	B_1g	845	836	0.00
18	B_1g	691	683	0.00
19	B_1g	445	440	0.00
20	B_1u	3140	3105	38.62
21	B_1u	3125	3090	12.23
22	B_1u	1591	1573	0.25
23	B_1u	1419	1403	26.79
24	B_1u	1320	1305	23.01
25	B_1u	1153	1140	4.33
26	B_1u	1021	1009	0.23
27	B_1u	978	966	21.23
28	B_1u	604	597	3.70
29	B_2g	896	886	0.00
30	B_2g	728	720	0.00
31	B_2g	427	422	0.00
32	B_2g	309	306	0.00
33	B_2u	3135	3099	48.71
34	B_2u	3115	3079	0.05
35	B_2u	1586	1568	1.82
36	B_2u	1435	1419	3.12
37	B_2u	1255	1240	4.90
38	B_2u	1120	1107	13.96
39	B_2u	1042	1030	0.55
40	B_2u	714	706	0.37
41	B_2u	209	207	0.85
42	B_3g	3134	3098	0.00
43	B_3g	3114	3079	0.00
44	B_3g	1598	1580	0.00
45	B_3g	1435	1419	0.00
46	B_3g	1265	1250	0.00
47	B_3g	1085	1073	0.00
48	B_3g	965	954	0.00
49	B_3g	592	586	0.00
50	B_3g	548	542	0.00
51	B_3u	891	881	7.17
52	B_3u	717	709	154.60
53	B_3u	361	357	2.81
54	B_3u	100	98	3.04

Unscaled Zero Point Vibrational Energy (zpe) 33783.5 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 33398.4 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 PBEPBEultrafine/6-31+G**

A	B	C
0.09265	0.02221	0.01792

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

Geometric Data calculated at PBEPBEultrafine/6-31+G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.716	0.755
C2	0.716	-0.755
C3	-0.716	0.755
C4	-0.716	-0.755
C5	1.455	1.923
C6	0.700	3.134
C7	-0.700	3.134
C8	-1.455	1.923
C9	1.455	-1.923
C10	0.700	-3.134
C11	-0.700	-3.134
C12	-1.455	-1.923
H13	2.548	1.944
H14	1.231	4.091
H15	-1.231	4.091
H16	-2.548	1.944
H17	2.548	-1.944
H18	1.231	-4.091
H19	-1.231	-4.091
H20	-2.548	-1.944

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		1.5093	1.4314	2.0801	1.3826	2.3790	2.7683	2.4649	2.7780	3.8884	4.1380	3.4469	2.1848	3.3755	3.8625	3.4740	3.2622	4.8726	5.2218	4.2353
C2	1.5093		2.0801	1.4314	2.7780	3.8884	4.1380	3.4469	1.3826	2.3790	2.7683	2.4649	3.2622	4.8726	5.2218	4.2353	2.1848	3.3755	3.8625	3.4740
C3	1.4314	2.0801		1.5093	2.4649	2.7683	2.3790	1.3826	3.4469	4.1380	3.8884	2.7780	3.4740	3.8625	3.3755	2.1848	4.2353	5.2218	4.8726	3.2622
C4	2.0801	1.4314	1.5093		3.4469	4.1380	3.8884	2.7780	2.4649	2.7683	2.3790	1.3826	4.2353	5.2218	4.8726	3.2622	3.4740	3.8625	3.3755	2.1848
C5	1.3826	2.7780	2.4649	3.4469		1.4264	2.4713	2.9092	3.8464	5.1129	5.4967	4.8227	1.0940	2.1789	3.4512	4.0031	4.0190	6.0180	6.5863	5.5660
C6	2.3790	3.8884	2.7683	4.1380	1.4264		1.3999	2.4713	5.1129	6.2673	6.4218	5.4967	2.1982	1.0945	2.1551	3.4593	5.4037	7.2438	7.4779	6.0278
C7	2.7683	4.1380	2.3790	3.8884	2.4713	1.3999		1.4264	5.4967	6.4218	6.2673	5.1129	3.4593	2.1551	1.0945	2.1982	6.0278	7.4779	7.2438	5.4037
C8	2.4649	3.4469	1.3826	2.7780	2.9092	2.4713	1.4264		4.8227	5.4967	5.1129	3.8464	4.0031	3.4512	2.1789	1.0940	5.5660	6.5863	6.0180	4.0190
C9	2.7780	1.3826	3.4469	2.4649	3.8464	5.1129	5.4967	4.8227		1.4264	2.4713	2.9092	4.0190	6.0180	6.5863	5.5660	1.0940	2.1789	3.4512	4.0031
C10	3.8884	2.3790	4.1380	2.7683	5.1129	6.2673	6.4218	5.4967	1.4264		1.3999	2.4713	5.4037	7.2438	7.4779	6.0278	2.1982	1.0945	2.1551	3.4593
C11	4.1380	2.7683	3.8884	2.3790	5.4967	6.4218	6.2673	5.1129	2.4713	1.3999		1.4264	6.0278	7.4779	7.2438	5.4037	3.4593	2.1551	1.0945	2.1982
C12	3.4469	2.4649	2.7780	1.3826	4.8227	5.4967	5.1129	3.8464	2.9092	2.4713	1.4264		5.5660	6.5863	6.0180	4.0190	4.0031	3.4512	2.1789	1.0940
H13	2.1848	3.2622	3.4740	4.2353	1.0940	2.1982	3.4593	4.0031	4.0190	5.4037	6.0278	5.5660		2.5186	4.3465	5.0968	3.8881	6.1768	7.1205	6.4105
H14	3.3755	4.8726	3.8625	5.2218	2.1789	1.0945	2.1551	3.4512	6.0180	7.2438	7.4779	6.5863	2.5186		2.4621	4.3465	6.1768	8.1813	8.5437	7.1205
H15	3.8625	5.2218	3.3755	4.8726	3.4512	2.1551	1.0945	2.1789	6.5863	7.4779	7.2438	6.0180	4.3465	2.4621		2.5186	7.1205	8.5437	8.1813	6.1768
H16	3.4740	4.2353	2.1848	3.2622	4.0031	3.4593	2.1982	1.0940	5.5660	6.0278	5.4037	4.0190	5.0968	4.3465	2.5186		6.4105	7.1205	6.1768	3.8881
H17	3.2622	2.1848	4.2353	3.4740	4.0190	5.4037	6.0278	5.5660	1.0940	2.1982	3.4593	4.0031	3.8881	6.1768	7.1205	6.4105		2.5186	4.3465	5.0968
H18	4.8726	3.3755	5.2218	3.8625	6.0180	7.2438	7.4779	6.5863	2.1789	1.0945	2.1551	3.4512	6.1768	8.1813	8.5437	7.1205	2.5186		2.4621	4.3465
H19	5.2218	3.8625	4.8726	3.3755	6.5863	7.4779	7.2438	6.0180	3.4512	2.1551	1.0945	2.1789	7.1205	8.5437	8.1813	6.1768	4.3465	2.4621		2.5186
H20	4.2353	3.4740	3.2622	2.1848	5.5660	6.0278	5.4037	4.0190	4.0031	3.4593	2.1982	1.0940	6.4105	7.1205	6.1768	3.8881	5.0968	4.3465	2.5186

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	147.694
C1	C3	C4	90.000	C1	C3	C8	122.306
C1	C5	C6	115.752	C1	C5	H13	123.397
C2	C1	C3	90.000	C2	C1	C5	147.694
C2	C4	C3	90.000	C2	C4	C12	122.306
C2	C9	C10	115.752	C2	C9	H17	123.397
C3	C1	C5	122.306	C3	C4	C12	147.694
C3	C8	C7	115.752	C3	C8	H16	123.397
C4	C2	C9	122.306	C4	C3	C8	147.694
C4	C12	C11	115.752	C4	C12	H20	123.397
C5	C6	C7	121.942	C5	C6	H14	119.027
C6	C5	H13	120.851	C6	C7	C8	121.942
C6	C7	H15	119.031	C7	C6	H14	119.031
C7	C8	H16	120.851	C8	C7	H15	119.027
C9	C10	C11	121.942	C9	C10	H18	119.027
C10	C9	H17	120.851	C10	C11	C12	121.942
C10	C11	H19	119.031	C11	C10	H18	119.031
C11	C12	H20	120.851	C12	C11	H19	119.027

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.113
2	C	-0.113
3	C	-0.113
4	C	-0.113
5	C	-0.131
6	C	-0.051
7	C	-0.051
8	C	-0.131
9	C	-0.131
10	C	-0.051
11	C	-0.051
12	C	-0.131
13	H	0.151
14	H	0.144
15	H	0.144
16	H	0.151
17	H	0.151
18	H	0.144
19	H	0.144
20	H	0.151

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	-75.758	0.000	0.000
y	0.000	-61.041	0.000
z	0.000	0.000	-60.892

Traceless
	x	y	z
x	-14.791	0.000	0.000
y	0.000	7.284	0.000
z	0.000	0.000	7.507

Polar
3z²-r²	15.014
x²-y²	-14.717
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	10.559	0.000	0.000
y	0.000	21.139	0.000
z	0.000	0.000	35.083

<r²> (average value of r²) Å²

<r²>	568.195
(<r²>)^1/2	23.837

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: PBEPBEultrafine/6-31+G**

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: PBEPBEultrafine/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)