CCCBDB calculation results Page

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

Energy calculated at TPSSh/TZVP

	hartrees
Energy at 0K	-462.209796
Energy at 298.15K	-462.217362
HF Energy	-462.209796
Nuclear repulsion energy	591.018572

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 TPSSh/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3193	3077	0.00
2	A_g	3177	3062	0.00
3	A_g	1701	1640	0.00
4	A_g	1503	1449	0.00
5	A_g	1435	1383	0.00
6	A_g	1195	1151	0.00
7	A_g	1134	1093	0.00
8	A_g	1013	976	0.00
9	A_g	776	748	0.00
10	A_g	397	383	0.00
11	A_u	948	913	0.00
12	A_u	884	852	0.00
13	A_u	685	660	0.00
14	A_u	556	536	0.00
15	A_u	143	138	0.00
16	B_1g	948	913	0.00
17	B_1g	877	845	0.00
18	B_1g	643	619	0.00
19	B_1g	441	425	0.00
20	B_1u	3192	3076	40.74
21	B_1u	3176	3061	16.78
22	B_1u	1627	1568	0.31
23	B_1u	1461	1408	32.11
24	B_1u	1309	1262	23.88
25	B_1u	1185	1142	9.38
26	B_1u	1046	1008	0.04
27	B_1u	991	955	22.22
28	B_1u	621	598	4.18
29	B_2g	918	884	0.00
30	B_2g	752	724	0.00
31	B_2g	417	402	0.00
32	B_2g	313	302	0.00
33	B_2u	3187	3071	51.83
34	B_2u	3164	3049	0.39
35	B_2u	1618	1559	1.84
36	B_2u	1480	1426	5.59
37	B_2u	1296	1249	3.46
38	B_2u	1149	1107	13.05
39	B_2u	1073	1034	0.58
40	B_2u	729	703	0.42
41	B_2u	211	204	0.79
42	B_3g	3186	3070	0.00
43	B_3g	3164	3049	0.00
44	B_3g	1634	1575	0.00
45	B_3g	1482	1428	0.00
46	B_3g	1314	1266	0.00
47	B_3g	1113	1073	0.00
48	B_3g	1001	964	0.00
49	B_3g	606	584	0.00
50	B_3g	564	543	0.00
51	B_3u	918	884	7.99
52	B_3u	743	716	140.44
53	B_3u	366	353	2.12
54	B_3u	99	95	2.86

Unscaled Zero Point Vibrational Energy (zpe) 34373.8 cm^-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 33126.0 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 TPSSh/TZVP

A	B	C
0.09410	0.02250	0.01816

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

Geometric Data calculated at TPSSh/TZVP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.710	0.753
C2	0.710	-0.753
C3	-0.710	0.753
C4	-0.710	-0.753
C5	1.444	1.911
C6	0.694	3.113
C7	-0.694	3.113
C8	-1.444	1.911
C9	1.444	-1.911
C10	0.694	-3.113
C11	-0.694	-3.113
C12	-1.444	-1.911
H13	2.528	1.932
H14	1.220	4.062
H15	-1.220	4.062
H16	-2.528	1.932
H17	2.528	-1.932
H18	1.220	-4.062
H19	-1.220	-4.062
H20	-2.528	-1.932

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		1.5055	1.4205	2.0699	1.3710	2.3603	2.7463	2.4458	2.7629	3.8658	4.1128	3.4257	2.1667	3.3478	3.8305	3.4461	3.2423	4.8412	5.1867	4.2064
C2	1.5055		2.0699	1.4205	2.7629	3.8658	4.1128	3.4257	1.3710	2.3603	2.7463	2.4458	3.2423	4.8412	5.1867	4.2064	2.1667	3.3478	3.8305	3.4461
C3	1.4205	2.0699		1.5055	2.4458	2.7463	2.3603	1.3710	3.4257	4.1128	3.8658	2.7629	3.4461	3.8305	3.3478	2.1667	4.2064	5.1867	4.8412	3.2423
C4	2.0699	1.4205	1.5055		3.4257	4.1128	3.8658	2.7629	2.4458	2.7463	2.3603	1.3710	4.2064	5.1867	4.8412	3.2423	3.4461	3.8305	3.3478	2.1667
C5	1.3710	2.7629	2.4458	3.4257		1.4170	2.4525	2.8879	3.8218	5.0796	5.4598	4.7902	1.0839	2.1624	3.4234	3.9717	3.9931	5.9768	6.5395	5.5267
C6	2.3603	3.8658	2.7463	4.1128	1.4170		1.3876	2.4525	5.0796	6.2260	6.3787	5.4598	2.1811	1.0846	2.1356	3.4310	5.3683	7.1939	7.4254	5.9861
C7	2.7463	4.1128	2.3603	3.8658	2.4525	1.3876		1.4170	5.4598	6.3787	6.2260	5.0796	3.4310	2.1356	1.0846	2.1811	5.9861	7.4254	7.1939	5.3683
C8	2.4458	3.4257	1.3710	2.7629	2.8879	2.4525	1.4170		4.7902	5.4598	5.0796	3.8218	3.9717	3.4234	2.1624	1.0839	5.5267	6.5395	5.9768	3.9931
C9	2.7629	1.3710	3.4257	2.4458	3.8218	5.0796	5.4598	4.7902		1.4170	2.4525	2.8879	3.9931	5.9768	6.5395	5.5267	1.0839	2.1624	3.4234	3.9717
C10	3.8658	2.3603	4.1128	2.7463	5.0796	6.2260	6.3787	5.4598	1.4170		1.3876	2.4525	5.3683	7.1939	7.4254	5.9861	2.1811	1.0846	2.1356	3.4310
C11	4.1128	2.7463	3.8658	2.3603	5.4598	6.3787	6.2260	5.0796	2.4525	1.3876		1.4170	5.9861	7.4254	7.1939	5.3683	3.4310	2.1356	1.0846	2.1811
C12	3.4257	2.4458	2.7629	1.3710	4.7902	5.4598	5.0796	3.8218	2.8879	2.4525	1.4170		5.5267	6.5395	5.9768	3.9931	3.9717	3.4234	2.1624	1.0839
H13	2.1667	3.2423	3.4461	4.2064	1.0839	2.1811	3.4310	3.9717	3.9931	5.3683	5.9861	5.5267		2.4990	4.3099	5.0554	3.8646	6.1350	7.0689	6.3633
H14	3.3478	4.8412	3.8305	5.1867	2.1624	1.0846	2.1356	3.4234	5.9768	7.1939	7.4254	6.5395	2.4990		2.4391	4.3099	6.1350	8.1232	8.4815	7.0689
H15	3.8305	5.1867	3.3478	4.8412	3.4234	2.1356	1.0846	2.1624	6.5395	7.4254	7.1939	5.9768	4.3099	2.4391		2.4990	7.0689	8.4815	8.1232	6.1350
H16	3.4461	4.2064	2.1667	3.2423	3.9717	3.4310	2.1811	1.0839	5.5267	5.9861	5.3683	3.9931	5.0554	4.3099	2.4990		6.3633	7.0689	6.1350	3.8646
H17	3.2423	2.1667	4.2064	3.4461	3.9931	5.3683	5.9861	5.5267	1.0839	2.1811	3.4310	3.9717	3.8646	6.1350	7.0689	6.3633		2.4990	4.3099	5.0554
H18	4.8412	3.3478	5.1867	3.8305	5.9768	7.1939	7.4254	6.5395	2.1624	1.0846	2.1356	3.4234	6.1350	8.1232	8.4815	7.0689	2.4990		2.4391	4.3099
H19	5.1867	3.8305	4.8412	3.3478	6.5395	7.4254	7.1939	5.9768	3.4234	2.1356	1.0846	2.1624	7.0689	8.4815	8.1232	6.1350	4.3099	2.4391		2.4990
H20	4.2064	3.4461	3.2423	2.1667	5.5267	5.9861	5.3683	3.9931	3.9717	3.4310	2.1811	1.0839	6.3633	7.0689	6.1350	3.8646	5.0554	4.3099	2.4990

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	147.646
C1	C3	C4	90.000	C1	C3	C8	122.354
C1	C5	C6	115.680	C1	C5	H13	123.485
C2	C1	C3	90.000	C2	C1	C5	147.646
C2	C4	C3	90.000	C2	C4	C12	122.354
C2	C9	C10	115.680	C2	C9	H17	123.485
C3	C1	C5	122.354	C3	C4	C12	147.646
C3	C8	C7	115.680	C3	C8	H16	123.485
C4	C2	C9	122.354	C4	C3	C8	147.646
C4	C12	C11	115.680	C4	C12	H20	123.485
C5	C6	C7	121.966	C5	C6	H14	119.037
C6	C5	H13	120.835	C6	C7	C8	121.966
C6	C7	H15	118.996	C7	C6	H14	118.996
C7	C8	H16	120.835	C8	C7	H15	119.037
C9	C10	C11	121.966	C9	C10	H18	119.037
C10	C9	H17	120.835	C10	C11	C12	121.966
C10	C11	H19	118.996	C11	C10	H18	118.996
C11	C12	H20	120.835	C12	C11	H19	119.037

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.065
2	C	0.065
3	C	0.065
4	C	0.065
5	C	-0.164
6	C	-0.071
7	C	-0.071
8	C	-0.164
9	C	-0.164
10	C	-0.071
11	C	-0.071
12	C	-0.164
13	H	0.084
14	H	0.086
15	H	0.086
16	H	0.084
17	H	0.084
18	H	0.086
19	H	0.086
20	H	0.084

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

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.636	0.000	0.000
y	0.000	20.044	0.000
z	0.000	0.000	32.761

<r²> (average value of r²) Å²

<r²>	560.614
(<r²>)^1/2	23.677

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: TPSSh/TZVP

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: TPSSh/TZVP

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)