CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-461.486939
Energy at 298.15K	-461.494759
HF Energy	-461.486939
Nuclear repulsion energy	591.450630

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 PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3241	3089	0.00
2	A_g	3225	3074	0.00
3	A_g	1753	1671	0.00
4	A_g	1553	1480	0.00
5	A_g	1459	1390	0.00
6	A_g	1206	1150	0.00
7	A_g	1168	1113	0.00
8	A_g	1036	987	0.00
9	A_g	790	753	0.00
10	A_g	405	386	0.00
11	A_u	981	935	0.00
12	A_u	904	862	0.00
13	A_u	815	777	0.00
14	A_u	588	561	0.00
15	A_u	149	142	0.00
16	B_1g	981	935	0.00
17	B_1g	890	848	0.00
18	B_1g	722	688	0.00
19	B_1g	465	443	0.00
20	B_1u	3240	3088	38.09
21	B_1u	3224	3073	17.17
22	B_1u	1677	1598	0.33
23	B_1u	1488	1418	36.93
24	B_1u	1345	1282	34.92
25	B_1u	1196	1140	8.16
26	B_1u	1067	1017	0.08
27	B_1u	1016	969	18.36
28	B_1u	626	597	4.61
29	B_2g	934	890	0.00
30	B_2g	765	729	0.00
31	B_2g	445	424	0.00
32	B_2g	325	310	0.00
33	B_2u	3235	3083	43.53
34	B_2u	3212	3061	0.51
35	B_2u	1677	1598	1.94
36	B_2u	1504	1433	6.16
37	B_2u	1310	1249	3.37
38	B_2u	1166	1111	11.52
39	B_2u	1083	1032	1.13
40	B_2u	741	706	0.48
41	B_2u	217	206	0.80
42	B_3g	3234	3083	0.00
43	B_3g	3212	3061	0.00
44	B_3g	1681	1602	0.00
45	B_3g	1504	1434	0.00
46	B_3g	1320	1258	0.00
47	B_3g	1130	1077	0.00
48	B_3g	1000	953	0.00
49	B_3g	613	584	0.00
50	B_3g	569	542	0.00
51	B_3u	929	885	6.82
52	B_3u	753	718	124.67
53	B_3u	379	361	1.87
54	B_3u	108	103	2.42

Unscaled Zero Point Vibrational Energy (zpe) 35125.8 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 33478.4 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 PBE1PBE/6-31G**

A	B	C
0.09423	0.02254	0.01819

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.709	0.751
C2	0.709	-0.751
C3	-0.709	0.751
C4	-0.709	-0.751
C5	1.442	1.909
C6	0.693	3.110
C7	-0.693	3.110
C8	-1.442	1.909
C9	1.442	-1.909
C10	0.693	-3.110
C11	-0.693	-3.110
C12	-1.442	-1.909
H13	2.528	1.929
H14	1.221	4.060
H15	-1.221	4.060
H16	-2.528	1.929
H17	2.528	-1.929
H18	1.221	-4.060
H19	-1.221	-4.060
H20	-2.528	-1.929

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		1.5023	1.4189	2.0664	1.3703	2.3591	2.7447	2.4436	2.7592	3.8614	4.1083	3.4215	2.1673	3.3484	3.8311	3.4456	3.2395	4.8385	5.1843	4.2035
C2	1.5023		2.0664	1.4189	2.7592	3.8614	4.1083	3.4215	1.3703	2.3591	2.7447	2.4436	3.2395	4.8385	5.1843	4.2035	2.1673	3.3484	3.8311	3.4456
C3	1.4189	2.0664		1.5023	2.4436	2.7447	2.3591	1.3703	3.4215	4.1083	3.8614	2.7592	3.4456	3.8311	3.3484	2.1673	4.2035	5.1843	4.8385	3.2395
C4	2.0664	1.4189	1.5023		3.4215	4.1083	3.8614	2.7592	2.4436	2.7447	2.3591	1.3703	4.2035	5.1843	4.8385	3.2395	3.4456	3.8311	3.3484	2.1673
C5	1.3703	2.7592	2.4436	3.4215		1.4156	2.4505	2.8849	3.8179	5.0747	5.4547	4.7853	1.0862	2.1625	3.4239	3.9709	3.9891	5.9732	6.5365	5.5228
C6	2.3591	3.8614	2.7447	4.1083	1.4156		1.3868	2.4505	5.0747	6.2204	6.3731	5.4547	2.1821	1.0868	2.1375	3.4314	5.3633	7.1898	7.4216	5.9815
C7	2.7447	4.1083	2.3591	3.8614	2.4505	1.3868		1.4156	5.4547	6.3731	6.2204	5.0747	3.4314	2.1375	1.0868	2.1821	5.9815	7.4216	7.1898	5.3633
C8	2.4436	3.4215	1.3703	2.7592	2.8849	2.4505	1.4156		4.7853	5.4547	5.0747	3.8179	3.9709	3.4239	2.1625	1.0862	5.5228	6.5365	5.9732	3.9891
C9	2.7592	1.3703	3.4215	2.4436	3.8179	5.0747	5.4547	4.7853		1.4156	2.4505	2.8849	3.9891	5.9732	6.5365	5.5228	1.0862	2.1625	3.4239	3.9709
C10	3.8614	2.3591	4.1083	2.7447	5.0747	6.2204	6.3731	5.4547	1.4156		1.3868	2.4505	5.3633	7.1898	7.4216	5.9815	2.1821	1.0868	2.1375	3.4314
C11	4.1083	2.7447	3.8614	2.3591	5.4547	6.3731	6.2204	5.0747	2.4505	1.3868		1.4156	5.9815	7.4216	7.1898	5.3633	3.4314	2.1375	1.0868	2.1821
C12	3.4215	2.4436	2.7592	1.3703	4.7853	5.4547	5.0747	3.8179	2.8849	2.4505	1.4156		5.5228	6.5365	5.9732	3.9891	3.9709	3.4239	2.1625	1.0862
H13	2.1673	3.2395	3.4456	4.2035	1.0862	2.1821	3.4314	3.9709	3.9891	5.3633	5.9815	5.5228		2.4997	4.3129	5.0569	3.8589	6.1306	7.0666	6.3611
H14	3.3484	4.8385	3.8311	5.1843	2.1625	1.0868	2.1375	3.4239	5.9732	7.1898	7.4216	6.5365	2.4997		2.4427	4.3129	6.1306	8.1203	8.4798	7.0666
H15	3.8311	5.1843	3.3484	4.8385	3.4239	2.1375	1.0868	2.1625	6.5365	7.4216	7.1898	5.9732	4.3129	2.4427		2.4997	7.0666	8.4798	8.1203	6.1306
H16	3.4456	4.2035	2.1673	3.2395	3.9709	3.4314	2.1821	1.0862	5.5228	5.9815	5.3633	3.9891	5.0569	4.3129	2.4997		6.3611	7.0666	6.1306	3.8589
H17	3.2395	2.1673	4.2035	3.4456	3.9891	5.3633	5.9815	5.5228	1.0862	2.1821	3.4314	3.9709	3.8589	6.1306	7.0666	6.3611		2.4997	4.3129	5.0569
H18	4.8385	3.3484	5.1843	3.8311	5.9732	7.1898	7.4216	6.5365	2.1625	1.0868	2.1375	3.4239	6.1306	8.1203	8.4798	7.0666	2.4997		2.4427	4.3129
H19	5.1843	3.8311	4.8385	3.3484	6.5365	7.4216	7.1898	5.9732	3.4239	2.1375	1.0868	2.1625	7.0666	8.4798	8.1203	6.1306	4.3129	2.4427		2.4997
H20	4.2035	3.4456	3.2395	2.1673	5.5228	5.9815	5.3633	3.9891	3.9709	3.4314	2.1821	1.0862	6.3611	7.0666	6.1306	3.8589	5.0569	4.3129	2.4997

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	147.663
C1	C3	C4	90.000	C1	C3	C8	122.337
C1	C5	C6	115.718	C1	C5	H13	123.419
C2	C1	C3	90.000	C2	C1	C5	147.663
C2	C4	C3	90.000	C2	C4	C12	122.337
C2	C9	C10	115.718	C2	C9	H17	123.419
C3	C1	C5	122.337	C3	C4	C12	147.663
C3	C8	C7	115.718	C3	C8	H16	123.419
C4	C2	C9	122.337	C4	C3	C8	147.663
C4	C12	C11	115.718	C4	C12	H20	123.419
C5	C6	C7	121.945	C5	C6	H14	118.992
C6	C5	H13	120.864	C6	C7	C8	121.945
C6	C7	H15	119.063	C7	C6	H14	119.063
C7	C8	H16	120.864	C8	C7	H15	118.992
C9	C10	C11	121.945	C9	C10	H18	118.992
C10	C9	H17	120.864	C10	C11	C12	121.945
C10	C11	H19	119.063	C11	C10	H18	119.063
C11	C12	H20	120.864	C12	C11	H19	118.992

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.079
2	C	0.079
3	C	0.079
4	C	0.079
5	C	-0.250
6	C	-0.179
7	C	-0.179
8	C	-0.250
9	C	-0.250
10	C	-0.179
11	C	-0.179
12	C	-0.250
13	H	0.179
14	H	0.171
15	H	0.171
16	H	0.179
17	H	0.179
18	H	0.171
19	H	0.171
20	H	0.179

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	-73.486	0.000	0.000
y	0.000	-59.009	0.000
z	0.000	0.000	-58.201

Traceless
	x	y	z
x	-14.880	0.000	0.000
y	0.000	6.834	0.000
z	0.000	0.000	8.046

Polar
3z²-r²	16.092
x²-y²	-14.476
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	5.769	0.000	0.000
y	0.000	18.466	0.000
z	0.000	0.000	30.347

<r²> (average value of r²) Å²

<r²>	558.785
(<r²>)^1/2	23.639

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)