CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-461.442775
Energy at 298.15K	-461.450192
HF Energy	-461.442775
Nuclear repulsion energy	587.248281

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3143	3091	0.00
2	A_g	3127	3076	0.00
3	A_g	1687	1659	0.00
4	A_g	1499	1474	0.00
5	A_g	1407	1384	0.00
6	A_g	1172	1153	0.00
7	A_g	1123	1104	0.00
8	A_g	1003	986	0.00
9	A_g	763	751	0.00
10	A_g	392	386	0.00
11	A_u	928	913	0.00
12	A_u	862	848	0.00
13	A_u	790	777	0.00
14	A_u	565	556	0.00
15	A_u	143	141	0.00
16	B_1g	929	914	0.00
17	B_1g	847	833	0.00
18	B_1g	694	683	0.00
19	B_1g	448	441	0.00
20	B_1u	3142	3090	47.09
21	B_1u	3127	3075	16.32
22	B_1u	1603	1576	1.23
23	B_1u	1432	1409	26.82
24	B_1u	1325	1303	25.67
25	B_1u	1162	1143	4.99
26	B_1u	1028	1011	0.16
27	B_1u	985	969	13.81
28	B_1u	606	596	4.08
29	B_2g	883	868	0.00
30	B_2g	732	720	0.00
31	B_2g	435	428	0.00
32	B_2g	312	307	0.00
33	B_2u	3137	3085	55.19
34	B_2u	3115	3064	0.25
35	B_2u	1596	1570	2.02
36	B_2u	1450	1426	4.16
37	B_2u	1265	1244	3.15
38	B_2u	1127	1109	11.15
39	B_2u	1046	1028	1.43
40	B_2u	716	704	0.32
41	B_2u	210	206	0.76
42	B_3g	3136	3084	0.00
43	B_3g	3115	3063	0.00
44	B_3g	1607	1581	0.00
45	B_3g	1450	1426	0.00
46	B_3g	1274	1253	0.00
47	B_3g	1094	1076	0.00
48	B_3g	965	949	0.00
49	B_3g	593	583	0.00
50	B_3g	548	539	0.00
51	B_3u	879	864	5.84
52	B_3u	721	709	108.15
53	B_3u	363	357	1.44
54	B_3u	102	100	2.07

Unscaled Zero Point Vibrational Energy (zpe) 33899.1 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 33339.8 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 PBEPBEultrafine/6-31G*

A	B	C
0.09281	0.02224	0.01794

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.715	0.754
C2	0.715	-0.754
C3	-0.715	0.754
C4	-0.715	-0.754
C5	1.453	1.922
C6	0.699	3.131
C7	-0.699	3.131
C8	-1.453	1.922
C9	1.453	-1.922
C10	0.699	-3.131
C11	-0.699	-3.131
C12	-1.453	-1.922
H13	2.547	1.944
H14	1.232	4.088
H15	-1.232	4.088
H16	-2.547	1.944
H17	2.547	-1.944
H18	1.232	-4.088
H19	-1.232	-4.088
H20	-2.547	-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		1.5086	1.4309	2.0793	1.3814	2.3772	2.7662	2.4630	2.7764	3.8858	4.1352	3.4448	2.1840	3.3737	3.8609	3.4727	3.2611	4.8701	5.2194	4.2337
C2	1.5086		2.0793	1.4309	2.7764	3.8858	4.1352	3.4448	1.3814	2.3772	2.7662	2.4630	3.2611	4.8701	5.2194	4.2337	2.1840	3.3737	3.8609	3.4727
C3	1.4309	2.0793		1.5086	2.4630	2.7662	2.3772	1.3814	3.4448	4.1352	3.8858	2.7764	3.4727	3.8609	3.3737	2.1840	4.2337	5.2194	4.8701	3.2611
C4	2.0793	1.4309	1.5086		3.4448	4.1352	3.8858	2.7764	2.4630	2.7662	2.3772	1.3814	4.2337	5.2194	4.8701	3.2611	3.4727	3.8609	3.3737	2.1840
C5	1.3814	2.7764	2.4630	3.4448		1.4249	2.4684	2.9058	3.8447	5.1097	5.4929	4.8193	1.0945	2.1772	3.4493	4.0002	4.0179	6.0147	6.5829	5.5630
C6	2.3772	3.8858	2.7662	4.1352	1.4249		1.3982	2.4684	5.1097	6.2629	6.4171	5.4929	2.1969	1.0950	2.1547	3.4568	5.4012	7.2394	7.4735	6.0246
C7	2.7662	4.1352	2.3772	3.8858	2.4684	1.3982		1.4249	5.4929	6.4171	6.2629	5.1097	3.4568	2.1547	1.0950	2.1969	6.0246	7.4735	7.2394	5.4012
C8	2.4630	3.4448	1.3814	2.7764	2.9058	2.4684	1.4249		4.8193	5.4929	5.1097	3.8447	4.0002	3.4493	2.1772	1.0945	5.5630	6.5829	6.0147	4.0179
C9	2.7764	1.3814	3.4448	2.4630	3.8447	5.1097	5.4929	4.8193		1.4249	2.4684	2.9058	4.0179	6.0147	6.5829	5.5630	1.0945	2.1772	3.4493	4.0002
C10	3.8858	2.3772	4.1352	2.7662	5.1097	6.2629	6.4171	5.4929	1.4249		1.3982	2.4684	5.4012	7.2394	7.4735	6.0246	2.1969	1.0950	2.1547	3.4568
C11	4.1352	2.7662	3.8858	2.3772	5.4929	6.4171	6.2629	5.1097	2.4684	1.3982		1.4249	6.0246	7.4735	7.2394	5.4012	3.4568	2.1547	1.0950	2.1969
C12	3.4448	2.4630	2.7764	1.3814	4.8193	5.4929	5.1097	3.8447	2.9058	2.4684	1.4249		5.5630	6.5829	6.0147	4.0179	4.0002	3.4493	2.1772	1.0945
H13	2.1840	3.2611	3.4727	4.2337	1.0945	2.1969	3.4568	4.0002	4.0179	5.4012	6.0246	5.5630		2.5161	4.3450	5.0945	3.8873	6.1738	7.1179	6.4082
H14	3.3737	4.8701	3.8609	5.2194	2.1772	1.0950	2.1547	3.4493	6.0147	7.2394	7.4735	6.5829	2.5161		2.4631	4.3450	6.1738	8.1766	8.5396	7.1179
H15	3.8609	5.2194	3.3737	4.8701	3.4493	2.1547	1.0950	2.1772	6.5829	7.4735	7.2394	6.0147	4.3450	2.4631		2.5161	7.1179	8.5396	8.1766	6.1738
H16	3.4727	4.2337	2.1840	3.2611	4.0002	3.4568	2.1969	1.0945	5.5630	6.0246	5.4012	4.0179	5.0945	4.3450	2.5161		6.4082	7.1179	6.1738	3.8873
H17	3.2611	2.1840	4.2337	3.4727	4.0179	5.4012	6.0246	5.5630	1.0945	2.1969	3.4568	4.0002	3.8873	6.1738	7.1179	6.4082		2.5161	4.3450	5.0945
H18	4.8701	3.3737	5.2194	3.8609	6.0147	7.2394	7.4735	6.5829	2.1772	1.0950	2.1547	3.4493	6.1738	8.1766	8.5396	7.1179	2.5161		2.4631	4.3450
H19	5.2194	3.8609	4.8701	3.3737	6.5829	7.4735	7.2394	6.0147	3.4493	2.1547	1.0950	2.1772	7.1179	8.5396	8.1766	6.1738	4.3450	2.4631		2.5161
H20	4.2337	3.4727	3.2611	2.1840	5.5630	6.0246	5.4012	4.0179	4.0002	3.4568	2.1969	1.0945	6.4082	7.1179	6.1738	3.8873	5.0945	4.3450	2.5161

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	147.733
C1	C3	C4	90.000	C1	C3	C8	122.267
C1	C5	C6	115.791	C1	C5	H13	123.383
C2	C1	C3	90.000	C2	C1	C5	147.733
C2	C4	C3	90.000	C2	C4	C12	122.267
C2	C9	C10	115.791	C2	C9	H17	123.383
C3	C1	C5	122.267	C3	C4	C12	147.733
C3	C8	C7	115.791	C3	C8	H16	123.383
C4	C2	C9	122.267	C4	C3	C8	147.733
C4	C12	C11	115.791	C4	C12	H20	123.383
C5	C6	C7	121.942	C5	C6	H14	118.963
C6	C5	H13	120.826	C6	C7	C8	121.942
C6	C7	H15	119.095	C7	C6	H14	119.095
C7	C8	H16	120.826	C8	C7	H15	118.963
C9	C10	C11	121.942	C9	C10	H18	118.963
C10	C9	H17	120.826	C10	C11	C12	121.942
C10	C11	H19	119.095	C11	C10	H18	119.095
C11	C12	H20	120.826	C12	C11	H19	118.963

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.108
2	C	0.108
3	C	0.108
4	C	0.108
5	C	-0.246
6	C	-0.146
7	C	-0.146
8	C	-0.246
9	C	-0.246
10	C	-0.146
11	C	-0.146
12	C	-0.246
13	H	0.145
14	H	0.140
15	H	0.140
16	H	0.145
17	H	0.145
18	H	0.140
19	H	0.140
20	H	0.145

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	-73.120	0.000	0.000
y	0.000	-59.657	0.000
z	0.000	0.000	-58.670

Traceless
	x	y	z
x	-13.957	0.000	0.000
y	0.000	6.238	0.000
z	0.000	0.000	7.718

Polar
3z²-r²	15.437
x²-y²	-13.463
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	5.818	0.000	0.000
y	0.000	19.040	0.000
z	0.000	0.000	32.314

<r²> (average value of r²) Å²

<r²>	566.217
(<r²>)^1/2	23.795

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: PBEPBEultrafine/6-31G*

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: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)