CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-461.557874
Energy at 298.15K	-461.565741
HF Energy	-461.557874
Nuclear repulsion energy	590.456275

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3232	3108	0.00
2	A_g	3216	3093	0.00
3	A_g	1750	1683	0.00
4	A_g	1550	1491	0.00
5	A_g	1436	1381	0.00
6	A_g	1190	1145	0.00
7	A_g	1158	1114	0.00
8	A_g	1026	987	0.00
9	A_g	787	757	0.00
10	A_g	404	389	0.00
11	A_u	992	954	0.00
12	A_u	912	877	0.00
13	A_u	839	807	0.00
14	A_u	593	570	0.00
15	A_u	148	142	0.00
16	B_1g	993	955	0.00
17	B_1g	890	856	0.00
18	B_1g	732	704	0.00
19	B_1g	467	449	0.00
20	B_1u	3231	3108	29.63
21	B_1u	3215	3092	12.35
22	B_1u	1668	1604	0.30
23	B_1u	1465	1409	36.08
24	B_1u	1347	1295	35.74
25	B_1u	1175	1131	7.28
26	B_1u	1052	1012	0.02
27	B_1u	1012	974	22.20
28	B_1u	623	599	4.18
29	B_2g	946	910	0.00
30	B_2g	764	735	0.00
31	B_2g	443	426	0.00
32	B_2g	323	311	0.00
33	B_2u	3225	3102	35.48
34	B_2u	3202	3080	0.23
35	B_2u	1671	1607	2.15
36	B_2u	1485	1428	5.10
37	B_2u	1287	1237	5.25
38	B_2u	1151	1107	12.93
39	B_2u	1076	1035	0.48
40	B_2u	737	709	0.58
41	B_2u	216	208	0.77
42	B_3g	3224	3102	0.00
43	B_3g	3202	3080	0.00
44	B_3g	1676	1612	0.00
45	B_3g	1485	1428	0.00
46	B_3g	1295	1246	0.00
47	B_3g	1115	1072	0.00
48	B_3g	996	958	0.00
49	B_3g	610	587	0.00
50	B_3g	569	548	0.00
51	B_3u	941	905	6.87
52	B_3u	751	723	111.47
53	B_3u	378	364	2.72
54	B_3u	108	104	2.69

Unscaled Zero Point Vibrational Energy (zpe) 34987.3 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 33654.3 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 HSEh1PBE/cc-pVDZ

A	B	C
0.09390	0.02248	0.01814

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.711	0.752
C2	0.711	-0.752
C3	-0.711	0.752
C4	-0.711	-0.752
C5	1.445	1.912
C6	0.694	3.114
C7	-0.694	3.114
C8	-1.445	1.912
C9	1.445	-1.912
C10	0.694	-3.114
C11	-0.694	-3.114
C12	-1.445	-1.912
H13	2.536	1.932
H14	1.224	4.069
H15	-1.224	4.069
H16	-2.536	1.932
H17	2.536	-1.932
H18	1.224	-4.069
H19	-1.224	-4.069
H20	-2.536	-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		1.5037	1.4213	2.0691	1.3730	2.3625	2.7486	2.4478	2.7632	3.8661	4.1135	3.4266	2.1735	3.3570	3.8403	3.4544	3.2457	4.8485	5.1948	4.2122
C2	1.5037		2.0691	1.4213	2.7632	3.8661	4.1135	3.4266	1.3730	2.3625	2.7486	2.4478	3.2457	4.8485	5.1948	4.2122	2.1735	3.3570	3.8403	3.4544
C3	1.4213	2.0691		1.5037	2.4478	2.7486	2.3625	1.3730	3.4266	4.1135	3.8661	2.7632	3.4544	3.8403	3.3570	2.1735	4.2122	5.1948	4.8485	3.2457
C4	2.0691	1.4213	1.5037		3.4266	4.1135	3.8661	2.7632	2.4478	2.7486	2.3625	1.3730	4.2122	5.1948	4.8485	3.2457	3.4544	3.8403	3.3570	2.1735
C5	1.3730	2.7632	2.4478	3.4266		1.4172	2.4538	2.8895	3.8241	5.0820	5.4625	4.7930	1.0913	2.1687	3.4314	3.9806	3.9960	5.9856	6.5497	5.5337
C6	2.3625	3.8661	2.7486	4.1135	1.4172		1.3887	2.4538	5.0820	6.2285	6.3815	5.4625	2.1883	1.0920	2.1427	3.4397	5.3718	7.2032	7.4353	5.9916
C7	2.7486	4.1135	2.3625	3.8661	2.4538	1.3887		1.4172	5.4625	6.3815	6.2285	5.0820	3.4397	2.1427	1.0920	2.1883	5.9916	7.4353	7.2032	5.3718
C8	2.4478	3.4266	1.3730	2.7632	2.8895	2.4538	1.4172		4.7930	5.4625	5.0820	3.8241	3.9806	3.4314	2.1687	1.0913	5.5337	6.5497	5.9856	3.9960
C9	2.7632	1.3730	3.4266	2.4478	3.8241	5.0820	5.4625	4.7930		1.4172	2.4538	2.8895	3.9960	5.9856	6.5497	5.5337	1.0913	2.1687	3.4314	3.9806
C10	3.8661	2.3625	4.1135	2.7486	5.0820	6.2285	6.3815	5.4625	1.4172		1.3887	2.4538	5.3718	7.2032	7.4353	5.9916	2.1883	1.0920	2.1427	3.4397
C11	4.1135	2.7486	3.8661	2.3625	5.4625	6.3815	6.2285	5.0820	2.4538	1.3887		1.4172	5.9916	7.4353	7.2032	5.3718	3.4397	2.1427	1.0920	2.1883
C12	3.4266	2.4478	2.7632	1.3730	4.7930	5.4625	5.0820	3.8241	2.8895	2.4538	1.4172		5.5337	6.5497	5.9856	3.9960	3.9806	3.4314	2.1687	1.0913
H13	2.1735	3.2457	3.4544	4.2122	1.0913	2.1883	3.4397	3.9806	3.9960	5.3718	5.9916	5.5337		2.5080	4.3246	5.0717	3.8641	6.1433	7.0818	6.3760
H14	3.3570	4.8485	3.8403	5.1948	2.1687	1.0920	2.1427	3.4314	5.9856	7.2032	7.4353	6.5497	2.5080		2.4474	4.3246	6.1433	8.1388	8.4988	7.0818
H15	3.8403	5.1948	3.3570	4.8485	3.4314	2.1427	1.0920	2.1687	6.5497	7.4353	7.2032	5.9856	4.3246	2.4474		2.5080	7.0818	8.4988	8.1388	6.1433
H16	3.4544	4.2122	2.1735	3.2457	3.9806	3.4397	2.1883	1.0913	5.5337	5.9916	5.3718	3.9960	5.0717	4.3246	2.5080		6.3760	7.0818	6.1433	3.8641
H17	3.2457	2.1735	4.2122	3.4544	3.9960	5.3718	5.9916	5.5337	1.0913	2.1883	3.4397	3.9806	3.8641	6.1433	7.0818	6.3760		2.5080	4.3246	5.0717
H18	4.8485	3.3570	5.1948	3.8403	5.9856	7.2032	7.4353	6.5497	2.1687	1.0920	2.1427	3.4314	6.1433	8.1388	8.4988	7.0818	2.5080		2.4474	4.3246
H19	5.1948	3.8403	4.8485	3.3570	6.5497	7.4353	7.2032	5.9856	3.4314	2.1427	1.0920	2.1687	7.0818	8.4988	8.1388	6.1433	4.3246	2.4474		2.5080
H20	4.2122	3.4544	3.2457	2.1735	5.5337	5.9916	5.3718	3.9960	3.9806	3.4397	2.1883	1.0913	6.3760	7.0818	6.1433	3.8641	5.0717	4.3246	2.5080

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	147.677
C1	C3	C4	90.000	C1	C3	C8	122.323
C1	C5	C6	115.705	C1	C5	H13	123.373
C2	C1	C3	90.000	C2	C1	C5	147.677
C2	C4	C3	90.000	C2	C4	C12	122.323
C2	C9	C10	115.705	C2	C9	H17	123.373
C3	C1	C5	122.323	C3	C4	C12	147.677
C3	C8	C7	115.705	C3	C8	H16	123.373
C4	C2	C9	122.323	C4	C3	C8	147.677
C4	C12	C11	115.705	C4	C12	H20	123.373
C5	C6	C7	121.972	C5	C6	H14	119.033
C6	C5	H13	120.921	C6	C7	C8	121.972
C6	C7	H15	118.995	C7	C6	H14	118.995
C7	C8	H16	120.921	C8	C7	H15	119.033
C9	C10	C11	121.972	C9	C10	H18	119.033
C10	C9	H17	120.921	C10	C11	C12	121.972
C10	C11	H19	118.995	C11	C10	H18	118.995
C11	C12	H20	120.921	C12	C11	H19	119.033

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.118
2	C	0.118
3	C	0.118
4	C	0.118
5	C	-0.130
6	C	0.010
7	C	0.010
8	C	-0.130
9	C	-0.130
10	C	0.010
11	C	0.010
12	C	-0.130
13	H	-0.005
14	H	0.007
15	H	0.007
16	H	-0.005
17	H	-0.005
18	H	0.007
19	H	0.007
20	H	-0.005

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	-74.326	0.000	0.000
y	0.000	-60.007	0.000
z	0.000	0.000	-59.466

Traceless
	x	y	z
x	-14.590	0.000	0.000
y	0.000	6.889	0.000
z	0.000	0.000	7.700

Polar
3z²-r²	15.401
x²-y²	-14.319
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	6.525	0.000	0.000
y	0.000	19.358	0.000
z	0.000	0.000	31.723

<r²> (average value of r²) Å²

<r²>	561.092
(<r²>)^1/2	23.687

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: HSEh1PBE/cc-pVDZ

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-pVDZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)