CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-462.186077
Energy at 298.15K	-462.193932
HF Energy	-462.186077
Nuclear repulsion energy	591.884955

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3193	3087	0.00
2	A_g	3178	3072	0.00
3	A_g	1704	1647	0.00
4	A_g	1502	1451	0.00
5	A_g	1438	1390	0.00
6	A_g	1193	1153	0.00
7	A_g	1132	1094	0.00
8	A_g	1014	981	0.00
9	A_g	783	757	0.00
10	A_g	400	386	0.00
11	A_u	987	954	0.00
12	A_u	906	876	0.00
13	A_u	824	797	0.00
14	A_u	593	574	0.00
15	A_u	149	144	0.00
16	B_1g	988	955	0.00
17	B_1g	891	861	0.00
18	B_1g	730	706	0.00
19	B_1g	468	453	0.00
20	B_1u	3192	3086	41.06
21	B_1u	3177	3071	12.45
22	B_1u	1632	1578	0.37
23	B_1u	1465	1416	33.47
24	B_1u	1299	1256	26.23
25	B_1u	1182	1142	12.93
26	B_1u	1049	1014	0.00
27	B_1u	991	958	24.33
28	B_1u	630	609	3.94
29	B_2g	943	911	0.00
30	B_2g	762	737	0.00
31	B_2g	435	421	0.00
32	B_2g	320	309	0.00
33	B_2u	3187	3080	47.80
34	B_2u	3166	3060	0.18
35	B_2u	1624	1570	1.63
36	B_2u	1482	1433	6.26
37	B_2u	1297	1254	2.93
38	B_2u	1150	1112	12.85
39	B_2u	1078	1042	0.29
40	B_2u	737	712	0.31
41	B_2u	214	206	0.68
42	B_3g	3186	3079	0.00
43	B_3g	3165	3060	0.00
44	B_3g	1644	1589	0.00
45	B_3g	1485	1436	0.00
46	B_3g	1320	1276	0.00
47	B_3g	1113	1076	0.00
48	B_3g	1013	979	0.00
49	B_3g	618	598	0.00
50	B_3g	569	550	0.00
51	B_3u	938	907	8.53
52	B_3u	751	726	131.51
53	B_3u	380	368	2.72
54	B_3u	104	101	2.68

Unscaled Zero Point Vibrational Energy (zpe) 34686.2 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 33527.7 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/cc-pVTZ

A	B	C
0.09462	0.02253	0.01820

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.709	0.753
C2	0.709	-0.753
C3	-0.709	0.753
C4	-0.709	-0.753
C5	1.439	1.909
C6	0.692	3.111
C7	-0.692	3.111
C8	-1.439	1.909
C9	1.439	-1.909
C10	0.692	-3.111
C11	-0.692	-3.111
C12	-1.439	-1.909
H13	2.521	1.930
H14	1.217	4.057
H15	-1.217	4.057
H16	-2.521	1.930
H17	2.521	-1.930
H18	1.217	-4.057
H19	-1.217	-4.057
H20	-2.521	-1.930

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		1.5065	1.4183	2.0691	1.3675	2.3581	2.7429	2.4399	2.7611	3.8647	4.1108	3.4215	2.1603	3.3427	3.8245	3.4376	3.2377	4.8371	5.1818	4.1991
C2	1.5065		2.0691	1.4183	2.7611	3.8647	4.1108	3.4215	1.3675	2.3581	2.7429	2.4399	3.2377	4.8371	5.1818	4.1991	2.1603	3.3427	3.8245	3.4376
C3	1.4183	2.0691		1.5065	2.4399	2.7429	2.3581	1.3675	3.4215	4.1108	3.8647	2.7611	3.4376	3.8245	3.3427	2.1603	4.1991	5.1818	4.8371	3.2377
C4	2.0691	1.4183	1.5065		3.4215	4.1108	3.8647	2.7611	2.4399	2.7429	2.3581	1.3675	4.1991	5.1818	4.8371	3.2377	3.4376	3.8245	3.3427	2.1603
C5	1.3675	2.7611	2.4399	3.4215		1.4153	2.4469	2.8788	3.8190	5.0762	5.4545	4.7825	1.0814	2.1590	3.4163	3.9601	3.9891	5.9707	6.5314	5.5159
C6	2.3581	3.8647	2.7429	4.1108	1.4153		1.3839	2.4469	5.0762	6.2227	6.3747	5.4545	2.1769	1.0819	2.1308	3.4228	5.3630	7.1877	7.4184	5.9782
C7	2.7429	4.1108	2.3581	3.8647	2.4469	1.3839		1.4153	5.4545	6.3747	6.2227	5.0762	3.4228	2.1308	1.0819	2.1769	5.9782	7.4184	7.1877	5.3630
C8	2.4399	3.4215	1.3675	2.7611	2.8788	2.4469	1.4153		4.7825	5.4545	5.0762	3.8190	3.9601	3.4163	2.1590	1.0814	5.5159	6.5314	5.9707	3.9891
C9	2.7611	1.3675	3.4215	2.4399	3.8190	5.0762	5.4545	4.7825		1.4153	2.4469	2.8788	3.9891	5.9707	6.5314	5.5159	1.0814	2.1590	3.4163	3.9601
C10	3.8647	2.3581	4.1108	2.7429	5.0762	6.2227	6.3747	5.4545	1.4153		1.3839	2.4469	5.3630	7.1877	7.4184	5.9782	2.1769	1.0819	2.1308	3.4228
C11	4.1108	2.7429	3.8647	2.3581	5.4545	6.3747	6.2227	5.0762	2.4469	1.3839		1.4153	5.9782	7.4184	7.1877	5.3630	3.4228	2.1308	1.0819	2.1769
C12	3.4215	2.4399	2.7611	1.3675	4.7825	5.4545	5.0762	3.8190	2.8788	2.4469	1.4153		5.5159	6.5314	5.9707	3.9891	3.9601	3.4163	2.1590	1.0814
H13	2.1603	3.2377	3.4376	4.1991	1.0814	2.1769	3.4228	3.9601	3.9891	5.3630	5.9782	5.5159		2.4943	4.3007	5.0413	3.8606	6.1276	7.0584	6.3497
H14	3.3427	4.8371	3.8245	5.1818	2.1590	1.0819	2.1308	3.4163	5.9707	7.1877	7.4184	6.5314	2.4943		2.4348	4.3007	6.1276	8.1142	8.4716	7.0584
H15	3.8245	5.1818	3.3427	4.8371	3.4163	2.1308	1.0819	2.1590	6.5314	7.4184	7.1877	5.9707	4.3007	2.4348		2.4943	7.0584	8.4716	8.1142	6.1276
H16	3.4376	4.1991	2.1603	3.2377	3.9601	3.4228	2.1769	1.0814	5.5159	5.9782	5.3630	3.9891	5.0413	4.3007	2.4943		6.3497	7.0584	6.1276	3.8606
H17	3.2377	2.1603	4.1991	3.4376	3.9891	5.3630	5.9782	5.5159	1.0814	2.1769	3.4228	3.9601	3.8606	6.1276	7.0584	6.3497		2.4943	4.3007	5.0413
H18	4.8371	3.3427	5.1818	3.8245	5.9707	7.1877	7.4184	6.5314	2.1590	1.0819	2.1308	3.4163	6.1276	8.1142	8.4716	7.0584	2.4943		2.4348	4.3007
H19	5.1818	3.8245	4.8371	3.3427	6.5314	7.4184	7.1877	5.9707	3.4163	2.1308	1.0819	2.1590	7.0584	8.4716	8.1142	6.1276	4.3007	2.4348		2.4943
H20	4.1991	3.4376	3.2377	2.1603	5.5159	5.9782	5.3630	3.9891	3.9601	3.4228	2.1769	1.0814	6.3497	7.0584	6.1276	3.8606	5.0413	4.3007	2.4943

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	147.724
C1	C3	C4	90.000	C1	C3	C8	122.276
C1	C5	C6	115.847	C1	C5	H13	123.377
C2	C1	C3	90.000	C2	C1	C5	147.724
C2	C4	C3	90.000	C2	C4	C12	122.276
C2	C9	C10	115.847	C2	C9	H17	123.377
C3	C1	C5	122.276	C3	C4	C12	147.724
C3	C8	C7	115.847	C3	C8	H16	123.377
C4	C2	C9	122.276	C4	C3	C8	147.724
C4	C12	C11	115.847	C4	C12	H20	123.377
C5	C6	C7	121.877	C5	C6	H14	119.066
C6	C5	H13	120.776	C6	C7	C8	121.877
C6	C7	H15	119.056	C7	C6	H14	119.056
C7	C8	H16	120.776	C8	C7	H15	119.066
C9	C10	C11	121.877	C9	C10	H18	119.066
C10	C9	H17	120.776	C10	C11	C12	121.877
C10	C11	H19	119.056	C11	C10	H18	119.056
C11	C12	H20	120.776	C12	C11	H19	119.066

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.004
2	C	0.004
3	C	0.004
4	C	0.004
5	C	-0.103
6	C	-0.109
7	C	-0.109
8	C	-0.103
9	C	-0.103
10	C	-0.109
11	C	-0.109
12	C	-0.103
13	H	0.100
14	H	0.109
15	H	0.109
16	H	0.100
17	H	0.100
18	H	0.109
19	H	0.109
20	H	0.100

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	-74.594	0.000	0.000
y	0.000	-61.116	0.000
z	0.000	0.000	-61.176

Traceless
	x	y	z
x	-13.448	0.000	0.000
y	0.000	6.770	0.000
z	0.000	0.000	6.679

Polar
3z²-r²	13.357
x²-y²	-13.478
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	8.807	0.000	0.000
y	0.000	20.015	0.000
z	0.000	0.000	32.681

<r²> (average value of r²) Å²

<r²>	559.819
(<r²>)^1/2	23.661

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B3LYP/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)