CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-462.123528
Energy at 298.15K	-462.131263
HF Energy	-462.123528
Nuclear repulsion energy	590.499612

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 B3LYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3192	3084	0.00
2	A_g	3175	3068	0.00
3	A_g	1709	1651	0.00
4	A_g	1507	1456	0.00
5	A_g	1439	1390	0.00
6	A_g	1195	1154	0.00
7	A_g	1132	1094	0.00
8	A_g	1015	981	0.00
9	A_g	782	755	0.00
10	A_g	400	387	0.00
11	A_u	964	932	0.00
12	A_u	892	862	0.00
13	A_u	807	780	0.00
14	A_u	587	567	0.00
15	A_u	148	143	0.00
16	B_1g	965	933	0.00
17	B_1g	878	848	0.00
18	B_1g	720	696	0.00
19	B_1g	463	448	0.00
20	B_1u	3191	3083	63.38
21	B_1u	3175	3068	19.87
22	B_1u	1635	1580	0.74
23	B_1u	1466	1417	36.04
24	B_1u	1301	1257	27.12
25	B_1u	1183	1143	11.77
26	B_1u	1048	1013	0.10
27	B_1u	991	958	22.36
28	B_1u	630	609	4.25
29	B_2g	918	887	0.00
30	B_2g	753	728	0.00
31	B_2g	430	416	0.00
32	B_2g	319	308	0.00
33	B_2u	3185	3078	73.28
34	B_2u	3163	3056	0.40
35	B_2u	1629	1574	1.70
36	B_2u	1484	1434	6.97
37	B_2u	1298	1254	3.26
38	B_2u	1150	1111	12.36
39	B_2u	1075	1039	0.45
40	B_2u	737	712	0.40
41	B_2u	214	207	0.78
42	B_3g	3184	3077	0.00
43	B_3g	3162	3056	0.00
44	B_3g	1647	1591	0.00
45	B_3g	1487	1437	0.00
46	B_3g	1319	1275	0.00
47	B_3g	1113	1076	0.00
48	B_3g	1008	974	0.00
49	B_3g	616	595	0.00
50	B_3g	569	550	0.00
51	B_3u	914	883	6.68
52	B_3u	743	718	147.96
53	B_3u	379	366	2.94
54	B_3u	104	100	3.27

Unscaled Zero Point Vibrational Energy (zpe) 34593.6 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 33427.8 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 B3LYP/6-311G*

A	B	C
0.09421	0.02242	0.01811

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.711	0.754
C2	0.711	-0.754
C3	-0.711	0.754
C4	-0.711	-0.754
C5	1.442	1.914
C6	0.694	3.119
C7	-0.694	3.119
C8	-1.442	1.914
C9	1.442	-1.914
C10	0.694	-3.119
C11	-0.694	-3.119
C12	-1.442	-1.914
H13	2.527	1.935
H14	1.222	4.067
H15	-1.222	4.067
H16	-2.527	1.935
H17	2.527	-1.935
H18	1.222	-4.067
H19	-1.222	-4.067
H20	-2.527	-1.935

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		1.5089	1.4218	2.0732	1.3709	2.3645	2.7501	2.4454	2.7668	3.8733	4.1201	3.4287	2.1659	3.3519	3.8352	3.4462	3.2451	4.8486	5.1945	4.2090
C2	1.5089		2.0732	1.4218	2.7668	3.8733	4.1201	3.4287	1.3709	2.3645	2.7501	2.4454	3.2451	4.8486	5.1945	4.2090	2.1659	3.3519	3.8352	3.4462
C3	1.4218	2.0732		1.5089	2.4454	2.7501	2.3645	1.3709	3.4287	4.1201	3.8733	2.7668	3.4462	3.8352	3.3519	2.1659	4.2090	5.1945	4.8486	3.2451
C4	2.0732	1.4218	1.5089		3.4287	4.1201	3.8733	2.7668	2.4454	2.7501	2.3645	1.3709	4.2090	5.1945	4.8486	3.2451	3.4462	3.8352	3.3519	2.1659
C5	1.3709	2.7668	2.4454	3.4287		1.4185	2.4522	2.8843	3.8280	5.0882	5.4673	4.7930	1.0849	2.1645	3.4251	3.9690	3.9989	5.9853	6.5475	5.5288
C6	2.3645	3.8733	2.7501	4.1201	1.4185		1.3872	2.4522	5.0882	6.2378	6.3901	5.4673	2.1822	1.0854	2.1370	3.4311	5.3761	7.2054	7.4369	5.9927
C7	2.7501	4.1201	2.3645	3.8733	2.4522	1.3872		1.4185	5.4673	6.3901	6.2378	5.0882	3.4311	2.1370	1.0854	2.1822	5.9927	7.4369	7.2054	5.3761
C8	2.4454	3.4287	1.3709	2.7668	2.8843	2.4522	1.4185		4.7930	5.4673	5.0882	3.8280	3.9690	3.4251	2.1645	1.0849	5.5288	6.5475	5.9853	3.9989
C9	2.7668	1.3709	3.4287	2.4454	3.8280	5.0882	5.4673	4.7930		1.4185	2.4522	2.8843	3.9989	5.9853	6.5475	5.5288	1.0849	2.1645	3.4251	3.9690
C10	3.8733	2.3645	4.1201	2.7501	5.0882	6.2378	6.3901	5.4673	1.4185		1.3872	2.4522	5.3761	7.2054	7.4369	5.9927	2.1822	1.0854	2.1370	3.4311
C11	4.1201	2.7501	3.8733	2.3645	5.4673	6.3901	6.2378	5.0882	2.4522	1.3872		1.4185	5.9927	7.4369	7.2054	5.3761	3.4311	2.1370	1.0854	2.1822
C12	3.4287	2.4454	2.7668	1.3709	4.7930	5.4673	5.0882	3.8280	2.8843	2.4522	1.4185		5.5288	6.5475	5.9853	3.9989	3.9690	3.4251	2.1645	1.0849
H13	2.1659	3.2451	3.4462	4.2090	1.0849	2.1822	3.4311	3.9690	3.9989	5.3761	5.9927	5.5288		2.5000	4.3123	5.0536	3.8701	6.1425	7.0765	6.3652
H14	3.3519	4.8486	3.8352	5.1945	2.1645	1.0854	2.1370	3.4251	5.9853	7.2054	7.4369	6.5475	2.5000		2.4430	4.3123	6.1425	8.1344	8.4933	7.0765
H15	3.8352	5.1945	3.3519	4.8486	3.4251	2.1370	1.0854	2.1645	6.5475	7.4369	7.2054	5.9853	4.3123	2.4430		2.5000	7.0765	8.4933	8.1344	6.1425
H16	3.4462	4.2090	2.1659	3.2451	3.9690	3.4311	2.1822	1.0849	5.5288	5.9927	5.3761	3.9989	5.0536	4.3123	2.5000		6.3652	7.0765	6.1425	3.8701
H17	3.2451	2.1659	4.2090	3.4462	3.9989	5.3761	5.9927	5.5288	1.0849	2.1822	3.4311	3.9690	3.8701	6.1425	7.0765	6.3652		2.5000	4.3123	5.0536
H18	4.8486	3.3519	5.1945	3.8352	5.9853	7.2054	7.4369	6.5475	2.1645	1.0854	2.1370	3.4251	6.1425	8.1344	8.4933	7.0765	2.5000		2.4430	4.3123
H19	5.1945	3.8352	4.8486	3.3519	6.5475	7.4369	7.2054	5.9853	3.4251	2.1370	1.0854	2.1645	7.0765	8.4933	8.1344	6.1425	4.3123	2.4430		2.5000
H20	4.2090	3.4462	3.2451	2.1659	5.5288	5.9927	5.3761	3.9989	3.9690	3.4311	2.1822	1.0849	6.3652	7.0765	6.1425	3.8701	5.0536	4.3123	2.5000

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	147.764
C1	C3	C4	90.000	C1	C3	C8	122.236
C1	C5	C6	115.913	C1	C5	H13	123.347
C2	C1	C3	90.000	C2	C1	C5	147.764
C2	C4	C3	90.000	C2	C4	C12	122.236
C2	C9	C10	115.913	C2	C9	H17	123.347
C3	C1	C5	122.236	C3	C4	C12	147.764
C3	C8	C7	115.913	C3	C8	H16	123.347
C4	C2	C9	122.236	C4	C3	C8	147.764
C4	C12	C11	115.913	C4	C12	H20	123.347
C5	C6	C7	121.851	C5	C6	H14	119.044
C6	C5	H13	120.740	C6	C7	C8	121.851
C6	C7	H15	119.105	C7	C6	H14	119.105
C7	C8	H16	120.740	C8	C7	H15	119.044
C9	C10	C11	121.851	C9	C10	H18	119.044
C10	C9	H17	120.740	C10	C11	C12	121.851
C10	C11	H19	119.105	C11	C10	H18	119.105
C11	C12	H20	120.740	C12	C11	H19	119.044

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.016
2	C	0.016
3	C	0.016
4	C	0.016
5	C	-0.209
6	C	-0.199
7	C	-0.199
8	C	-0.209
9	C	-0.209
10	C	-0.199
11	C	-0.199
12	C	-0.209
13	H	0.198
14	H	0.194
15	H	0.194
16	H	0.198
17	H	0.198
18	H	0.194
19	H	0.194
20	H	0.198

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	-75.224	0.000	0.000
y	0.000	-60.477	0.000
z	0.000	0.000	-59.917

Traceless
	x	y	z
x	-15.027	0.000	0.000
y	0.000	7.093	0.000
z	0.000	0.000	7.933

Polar
3z²-r²	15.867
x²-y²	-14.747
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	7.271	0.000	0.000
y	0.000	19.329	0.000
z	0.000	0.000	31.744

<r²> (average value of r²) Å²

<r²>	562.007
(<r²>)^1/2	23.707

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B3LYP/6-311G*

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: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)