CCCBDB calculation results Page

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

Energy calculated at TPSSh/3-21G*

	hartrees
Energy at 0K	-459.515528
Energy at 298.15K	-459.523268
HF Energy	-459.515528
Nuclear repulsion energy	586.989614

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3219	3108	0.00
2	A_g	3199	3089	0.00
3	A_g	1693	1635	0.00
4	A_g	1484	1433	0.00
5	A_g	1437	1388	0.00
6	A_g	1230	1188	0.00
7	A_g	1092	1055	0.00
8	A_g	1004	970	0.00
9	A_g	773	747	0.00
10	A_g	392	378	0.00
11	A_u	1007	972	0.00
12	A_u	909	878	0.00
13	A_u	791	763	0.00
14	A_u	592	572	0.00
15	A_u	150	145	0.00
16	B_1g	1006	972	0.00
17	B_1g	898	867	0.00
18	B_1g	734	709	0.00
19	B_1g	459	443	0.00
20	B_1u	3217	3107	35.74
21	B_1u	3199	3089	23.23
22	B_1u	1611	1555	2.42
23	B_1u	1457	1407	35.39
24	B_1u	1297	1252	11.45
25	B_1u	1219	1178	8.37
26	B_1u	1036	1001	0.02
27	B_1u	976	942	13.95
28	B_1u	638	617	3.91
29	B_2g	955	922	0.00
30	B_2g	769	742	0.00
31	B_2g	421	407	0.00
32	B_2g	318	307	0.00
33	B_2u	3212	3102	41.39
34	B_2u	3184	3075	1.22
35	B_2u	1594	1540	1.03
36	B_2u	1492	1440	12.16
37	B_2u	1311	1266	0.73
38	B_2u	1150	1111	9.17
39	B_2u	1080	1043	0.95
40	B_2u	731	706	0.27
41	B_2u	204	197	1.07
42	B_3g	3211	3101	0.00
43	B_3g	3184	3075	0.00
44	B_3g	1634	1578	0.00
45	B_3g	1494	1443	0.00
46	B_3g	1347	1301	0.00
47	B_3g	1118	1080	0.00
48	B_3g	1030	994	0.00
49	B_3g	623	602	0.00
50	B_3g	568	548	0.00
51	B_3u	950	917	9.34
52	B_3u	757	731	169.74
53	B_3u	380	367	4.60
54	B_3u	102	98	4.37

Unscaled Zero Point Vibrational Energy (zpe) 34766.8 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 33574.3 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/3-21G*

A	B	C
0.09305	0.02214	0.01788

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

Geometric Data calculated at TPSSh/3-21G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.718	0.765
C2	0.718	-0.765
C3	-0.718	0.765
C4	-0.718	-0.765
C5	1.452	1.927
C6	0.697	3.138
C7	-0.697	3.138
C8	-1.452	1.927
C9	1.452	-1.927
C10	0.697	-3.138
C11	-0.697	-3.138
C12	-1.452	-1.927
H13	2.536	1.949
H14	1.225	4.086
H15	-1.225	4.086
H16	-2.536	1.949
H17	2.536	-1.949
H18	1.225	-4.086
H19	-1.225	-4.086
H20	-2.536	-1.949

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		1.5305	1.4364	2.0989	1.3740	2.3726	2.7624	2.4613	2.7905	3.9030	4.1515	3.4579	2.1686	3.3591	3.8476	3.4622	3.2661	4.8775	5.2259	4.2369
C2	1.5305		2.0989	1.4364	2.7905	3.9030	4.1515	3.4579	1.3740	2.3726	2.7624	2.4613	3.2661	4.8775	5.2259	4.2369	2.1686	3.3591	3.8476	3.4622
C3	1.4364	2.0989		1.5305	2.4613	2.7624	2.3726	1.3740	3.4579	4.1515	3.9030	2.7905	3.4622	3.8476	3.3591	2.1686	4.2369	5.2259	4.8775	3.2661
C4	2.0989	1.4364	1.5305		3.4579	4.1515	3.9030	2.7905	2.4613	2.7624	2.3726	1.3740	4.2369	5.2259	4.8775	3.2661	3.4622	3.8476	3.3591	2.1686
C5	1.3740	2.7905	2.4613	3.4579		1.4266	2.4659	2.9031	3.8543	5.1208	5.5016	4.8253	1.0842	2.1705	3.4389	3.9871	4.0244	6.0173	6.5820	5.5604
C6	2.3726	3.9030	2.7624	4.1515	1.4266		1.3935	2.4659	5.1208	6.2754	6.4283	5.5016	2.1898	1.0856	2.1433	3.4441	5.4084	7.2429	7.4749	6.0264
C7	2.7624	4.1515	2.3726	3.9030	2.4659	1.3935		1.4266	5.5016	6.4283	6.2754	5.1208	3.4441	2.1433	1.0856	2.1898	6.0264	7.4749	7.2429	5.4084
C8	2.4613	3.4579	1.3740	2.7905	2.9031	2.4659	1.4266		4.8253	5.5016	5.1208	3.8543	3.9871	3.4389	2.1705	1.0842	5.5604	6.5820	6.0173	4.0244
C9	2.7905	1.3740	3.4579	2.4613	3.8543	5.1208	5.5016	4.8253		1.4266	2.4659	2.9031	4.0244	6.0173	6.5820	5.5604	1.0842	2.1705	3.4389	3.9871
C10	3.9030	2.3726	4.1515	2.7624	5.1208	6.2754	6.4283	5.5016	1.4266		1.3935	2.4659	5.4084	7.2429	7.4749	6.0264	2.1898	1.0856	2.1433	3.4441
C11	4.1515	2.7624	3.9030	2.3726	5.5016	6.4283	6.2754	5.1208	2.4659	1.3935		1.4266	6.0264	7.4749	7.2429	5.4084	3.4441	2.1433	1.0856	2.1898
C12	3.4579	2.4613	2.7905	1.3740	4.8253	5.5016	5.1208	3.8543	2.9031	2.4659	1.4266		5.5604	6.5820	6.0173	4.0244	3.9871	3.4389	2.1705	1.0842
H13	2.1686	3.2661	3.4622	4.2369	1.0842	2.1898	3.4441	3.9871	4.0244	5.4084	6.0264	5.5604		2.5069	4.3258	5.0711	3.8971	6.1750	7.1104	6.3955
H14	3.3591	4.8775	3.8476	5.2259	2.1705	1.0856	2.1433	3.4389	6.0173	7.2429	7.4749	6.5820	2.5069		2.4508	4.3258	6.1750	8.1717	8.5313	7.1104
H15	3.8476	5.2259	3.3591	4.8775	3.4389	2.1433	1.0856	2.1705	6.5820	7.4749	7.2429	6.0173	4.3258	2.4508		2.5069	7.1104	8.5313	8.1717	6.1750
H16	3.4622	4.2369	2.1686	3.2661	3.9871	3.4441	2.1898	1.0842	5.5604	6.0264	5.4084	4.0244	5.0711	4.3258	2.5069		6.3955	7.1104	6.1750	3.8971
H17	3.2661	2.1686	4.2369	3.4622	4.0244	5.4084	6.0264	5.5604	1.0842	2.1898	3.4441	3.9871	3.8971	6.1750	7.1104	6.3955		2.5069	4.3258	5.0711
H18	4.8775	3.3591	5.2259	3.8476	6.0173	7.2429	7.4749	6.5820	2.1705	1.0856	2.1433	3.4389	6.1750	8.1717	8.5313	7.1104	2.5069		2.4508	4.3258
H19	5.2259	3.8476	4.8775	3.3591	6.5820	7.4749	7.2429	6.0173	3.4389	2.1433	1.0856	2.1705	7.1104	8.5313	8.1717	6.1750	4.3258	2.4508		2.5069
H20	4.2369	3.4622	3.2661	2.1686	5.5604	6.0264	5.4084	4.0244	3.9871	3.4441	2.1898	1.0842	6.3955	7.1104	6.1750	3.8971	5.0711	4.3258	2.5069

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	147.741
C1	C3	C4	90.000	C1	C3	C8	122.259
C1	C5	C6	115.797	C1	C5	H13	123.389
C2	C1	C3	90.000	C2	C1	C5	147.741
C2	C4	C3	90.000	C2	C4	C12	122.259
C2	C9	C10	115.797	C2	C9	H17	123.389
C3	C1	C5	122.259	C3	C4	C12	147.741
C3	C8	C7	115.797	C3	C8	H16	123.389
C4	C2	C9	122.259	C4	C3	C8	147.741
C4	C12	C11	115.797	C4	C12	H20	123.389
C5	C6	C7	121.945	C5	C6	H14	118.913
C6	C5	H13	120.814	C6	C7	C8	121.945
C6	C7	H15	119.143	C7	C6	H14	119.143
C7	C8	H16	120.814	C8	C7	H15	118.913
C9	C10	C11	121.945	C9	C10	H18	118.913
C10	C9	H17	120.814	C10	C11	C12	121.945
C10	C11	H19	119.143	C11	C10	H18	119.143
C11	C12	H20	120.814	C12	C11	H19	118.913

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.044
2	C	0.044
3	C	0.044
4	C	0.044
5	C	-0.271
6	C	-0.203
7	C	-0.203
8	C	-0.271
9	C	-0.271
10	C	-0.203
11	C	-0.203
12	C	-0.271
13	H	0.214
14	H	0.215
15	H	0.215
16	H	0.214
17	H	0.214
18	H	0.215
19	H	0.215
20	H	0.214

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	4.263	0.000	0.000
y	0.000	17.933	0.000
z	0.000	0.000	29.747

<r²> (average value of r²) Å²

<r²>	567.945
(<r²>)^1/2	23.832

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: TPSSh/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)