CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-461.667713
Energy at 298.15K	-461.675602
HF Energy	-461.667713
Nuclear repulsion energy	593.349564

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3215	3090	0.00
2	A_g	3199	3075	0.00
3	A_g	1734	1666	0.00
4	A_g	1532	1472	0.00
5	A_g	1444	1388	0.00
6	A_g	1193	1147	0.00
7	A_g	1155	1110	0.00
8	A_g	1026	986	0.00
9	A_g	788	757	0.00
10	A_g	403	388	0.00
11	A_u	993	955	0.00
12	A_u	910	875	0.00
13	A_u	828	796	0.00
14	A_u	596	572	0.00
15	A_u	148	142	0.00
16	B_1g	994	955	0.00
17	B_1g	894	859	0.00
18	B_1g	735	707	0.00
19	B_1g	468	450	0.00
20	B_1u	3214	3089	31.92
21	B_1u	3199	3074	11.53
22	B_1u	1656	1592	0.31
23	B_1u	1472	1415	36.44
24	B_1u	1325	1273	31.73
25	B_1u	1182	1136	10.68
26	B_1u	1056	1015	0.00
27	B_1u	1007	968	23.83
28	B_1u	627	602	4.13
29	B_2g	948	912	0.00
30	B_2g	765	735	0.00
31	B_2g	438	421	0.00
32	B_2g	322	310	0.00
33	B_2u	3209	3084	37.87
34	B_2u	3187	3063	0.20
35	B_2u	1654	1590	1.80
36	B_2u	1489	1431	6.47
37	B_2u	1299	1249	4.34
38	B_2u	1157	1112	13.48
39	B_2u	1082	1040	0.36
40	B_2u	739	711	0.40
41	B_2u	215	207	0.74
42	B_3g	3208	3083	0.00
43	B_3g	3186	3062	0.00
44	B_3g	1665	1600	0.00
45	B_3g	1490	1432	0.00
46	B_3g	1314	1263	0.00
47	B_3g	1119	1076	0.00
48	B_3g	1009	969	0.00
49	B_3g	615	591	0.00
50	B_3g	570	548	0.00
51	B_3u	943	907	8.51
52	B_3u	753	723	137.19
53	B_3u	378	363	2.95
54	B_3u	106	102	2.92

Unscaled Zero Point Vibrational Energy (zpe) 34924.0 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 33565.5 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 HSEh1PBE/cc-pVTZ

A	B	C
0.09490	0.02268	0.01830

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.707	0.750
C2	0.707	-0.750
C3	-0.707	0.750
C4	-0.707	-0.750
C5	1.437	1.903
C6	0.691	3.101
C7	-0.691	3.101
C8	-1.437	1.903
C9	1.437	-1.903
C10	0.691	-3.101
C11	-0.691	-3.101
C12	-1.437	-1.903
H13	2.520	1.924
H14	1.215	4.048
H15	-1.215	4.048
H16	-2.520	1.924
H17	2.520	-1.924
H18	1.215	-4.048
H19	-1.215	-4.048
H20	-2.520	-1.924

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		1.4997	1.4145	2.0615	1.3653	2.3509	2.7351	2.4352	2.7519	3.8506	4.0964	3.4117	2.1597	3.3374	3.8178	3.4340	3.2304	4.8249	5.1689	4.1909
C2	1.4997		2.0615	1.4145	2.7519	3.8506	4.0964	3.4117	1.3653	2.3509	2.7351	2.4352	3.2304	4.8249	5.1689	4.1909	2.1597	3.3374	3.8178	3.4340
C3	1.4145	2.0615		1.4997	2.4352	2.7351	2.3509	1.3653	3.4117	4.0964	3.8506	2.7519	3.4340	3.8178	3.3374	2.1597	4.1909	5.1689	4.8249	3.2304
C4	2.0615	1.4145	1.4997		3.4117	4.0964	3.8506	2.7519	2.4352	2.7351	2.3509	1.3653	4.1909	5.1689	4.8249	3.2304	3.4340	3.8178	3.3374	2.1597
C5	1.3653	2.7519	2.4352	3.4117		1.4111	2.4417	2.8749	3.8069	5.0595	5.4378	4.7704	1.0825	2.1564	3.4113	3.9573	3.9776	5.9559	6.5161	5.5054
C6	2.3509	3.8506	2.7351	4.0964	1.4111		1.3812	2.4417	5.0595	6.2014	6.3533	5.4378	2.1749	1.0831	2.1284	3.4192	5.3474	7.1682	7.3987	5.9628
C7	2.7351	4.0964	2.3509	3.8506	2.4417	1.3812		1.4111	5.4378	6.3533	6.2014	5.0595	3.4192	2.1284	1.0831	2.1749	5.9628	7.3987	7.1682	5.3474
C8	2.4352	3.4117	1.3653	2.7519	2.8749	2.4417	1.4111		4.7704	5.4378	5.0595	3.8069	3.9573	3.4113	2.1564	1.0825	5.5054	6.5161	5.9559	3.9776
C9	2.7519	1.3653	3.4117	2.4352	3.8069	5.0595	5.4378	4.7704		1.4111	2.4417	2.8749	3.9776	5.9559	6.5161	5.5054	1.0825	2.1564	3.4113	3.9573
C10	3.8506	2.3509	4.0964	2.7351	5.0595	6.2014	6.3533	5.4378	1.4111		1.3812	2.4417	5.3474	7.1682	7.3987	5.9628	2.1749	1.0831	2.1284	3.4192
C11	4.0964	2.7351	3.8506	2.3509	5.4378	6.3533	6.2014	5.0595	2.4417	1.3812		1.4111	5.9628	7.3987	7.1682	5.3474	3.4192	2.1284	1.0831	2.1749
C12	3.4117	2.4352	2.7519	1.3653	4.7704	5.4378	5.0595	3.8069	2.8749	2.4417	1.4111		5.5054	6.5161	5.9559	3.9776	3.9573	3.4113	2.1564	1.0825
H13	2.1597	3.2304	3.4340	4.1909	1.0825	2.1749	3.4192	3.9573	3.9776	5.3474	5.9628	5.5054		2.4928	4.2967	5.0396	3.8483	6.1133	7.0441	6.3408
H14	3.3374	4.8249	3.8178	5.1689	2.1564	1.0831	2.1284	3.4113	5.9559	7.1682	7.3987	6.5161	2.4928		2.4304	4.2967	6.1133	8.0966	8.4535	7.0441
H15	3.8178	5.1689	3.3374	4.8249	3.4113	2.1284	1.0831	2.1564	6.5161	7.3987	7.1682	5.9559	4.2967	2.4304		2.4928	7.0441	8.4535	8.0966	6.1133
H16	3.4340	4.1909	2.1597	3.2304	3.9573	3.4192	2.1749	1.0825	5.5054	5.9628	5.3474	3.9776	5.0396	4.2967	2.4928		6.3408	7.0441	6.1133	3.8483
H17	3.2304	2.1597	4.1909	3.4340	3.9776	5.3474	5.9628	5.5054	1.0825	2.1749	3.4192	3.9573	3.8483	6.1133	7.0441	6.3408		2.4928	4.2967	5.0396
H18	4.8249	3.3374	5.1689	3.8178	5.9559	7.1682	7.3987	6.5161	2.1564	1.0831	2.1284	3.4113	6.1133	8.0966	8.4535	7.0441	2.4928		2.4304	4.2967
H19	5.1689	3.8178	4.8249	3.3374	6.5161	7.3987	7.1682	5.9559	3.4113	2.1284	1.0831	2.1564	7.0441	8.4535	8.0966	6.1133	4.2967	2.4304		2.4928
H20	4.1909	3.4340	3.2304	2.1597	5.5054	5.9628	5.3474	3.9776	3.9573	3.4192	2.1749	1.0825	6.3408	7.0441	6.1133	3.8483	5.0396	4.2967	2.4928

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	147.668
C1	C3	C4	90.000	C1	C3	C8	122.332
C1	C5	C6	115.712	C1	C5	H13	123.428
C2	C1	C3	90.000	C2	C1	C5	147.668
C2	C4	C3	90.000	C2	C4	C12	122.332
C2	C9	C10	115.712	C2	C9	H17	123.428
C3	C1	C5	122.332	C3	C4	C12	147.668
C3	C8	C7	115.712	C3	C8	H16	123.428
C4	C2	C9	122.332	C4	C3	C8	147.668
C4	C12	C11	115.712	C4	C12	H20	123.428
C5	C6	C7	121.955	C5	C6	H14	119.076
C6	C5	H13	120.859	C6	C7	C8	121.955
C6	C7	H15	118.968	C7	C6	H14	118.968
C7	C8	H16	120.859	C8	C7	H15	119.076
C9	C10	C11	121.955	C9	C10	H18	119.076
C10	C9	H17	120.859	C10	C11	C12	121.955
C10	C11	H19	118.968	C11	C10	H18	118.968
C11	C12	H20	120.859	C12	C11	H19	119.076

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.005
2	C	0.005
3	C	0.005
4	C	0.005
5	C	-0.114
6	C	-0.117
7	C	-0.117
8	C	-0.114
9	C	-0.114
10	C	-0.117
11	C	-0.117
12	C	-0.114
13	H	0.108
14	H	0.118
15	H	0.118
16	H	0.108
17	H	0.108
18	H	0.118
19	H	0.118
20	H	0.108

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	-74.430	0.000	0.000
y	0.000	-60.159	0.000
z	0.000	0.000	-60.072

Traceless
	x	y	z
x	-14.314	0.000	0.000
y	0.000	7.091	0.000
z	0.000	0.000	7.223

Polar
3z²-r²	14.446
x²-y²	-14.271
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	8.825	0.000	0.000
y	0.000	19.869	0.000
z	0.000	0.000	32.413

<r²> (average value of r²) Å²

<r²>	556.426
(<r²>)^1/2	23.589

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: HSEh1PBE/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: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)