CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVDZ

	hartrees
Energy at 0K	-461.561541
Energy at 298.15K	-461.569259
HF Energy	-461.043407
Nuclear repulsion energy	587.804921

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 B2PLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3226	3090	0.00
2	A_g	3210	3074	0.00
3	A_g	1722	1649	0.00
4	A_g	1528	1464	0.00
5	A_g	1430	1370	0.00
6	A_g	1188	1138	0.00
7	A_g	1147	1099	0.00
8	A_g	1017	974	0.00
9	A_g	779	746	0.00
10	A_g	399	382	0.00
11	A_u	970	929	0.00
12	A_u	887	849	0.00
13	A_u	742	711	0.00
14	A_u	580	555	0.00
15	A_u	148	142	0.00
16	B_1g	971	929	0.00
17	B_1g	883	845	0.00
18	B_1g	693	663	0.00
19	B_1g	462	443	0.00
20	B_1u	3225	3089	38.47
21	B_1u	3209	3074	12.36
22	B_1u	1642	1572	0.04
23	B_1u	1457	1395	34.49
24	B_1u	1339	1282	34.01
25	B_1u	1177	1127	8.38
26	B_1u	1042	998	0.05
27	B_1u	999	957	18.01
28	B_1u	622	596	4.00
29	B_2g	927	888	0.00
30	B_2g	759	727	0.00
31	B_2g	427	409	0.00
32	B_2g	320	306	0.00
33	B_2u	3219	3083	43.11
34	B_2u	3197	3062	0.18
35	B_2u	1644	1574	1.65
36	B_2u	1478	1416	5.43
37	B_2u	1286	1232	3.39
38	B_2u	1146	1097	11.70
39	B_2u	1070	1025	0.84
40	B_2u	731	700	0.40
41	B_2u	213	204	0.70
42	B_3g	3219	3082	0.00
43	B_3g	3197	3062	0.00
44	B_3g	1651	1581	0.00
45	B_3g	1480	1418	0.00
46	B_3g	1300	1245	0.00
47	B_3g	1111	1064	0.00
48	B_3g	994	952	0.00
49	B_3g	607	582	0.00
50	B_3g	566	542	0.00
51	B_3u	925	886	5.87
52	B_3u	749	718	104.89
53	B_3u	374	358	2.46
54	B_3u	105	101	2.51

Unscaled Zero Point Vibrational Energy (zpe) 34693.6 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 33226.0 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 B2PLYP/cc-pVDZ

A	B	C
0.09310	0.02226	0.01796

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

Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.714	0.757
C2	0.714	-0.757
C3	-0.714	0.757
C4	-0.714	-0.757
C5	1.451	1.922
C6	0.698	3.130
C7	-0.698	3.130
C8	-1.451	1.922
C9	1.451	-1.922
C10	0.698	-3.130
C11	-0.698	-3.130
C12	-1.451	-1.922
H13	2.543	1.943
H14	1.227	4.085
H15	-1.227	4.085
H16	-2.543	1.943
H17	2.543	-1.943
H18	1.227	-4.085
H19	-1.227	-4.085
H20	-2.543	-1.943

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		1.5133	1.4282	2.0808	1.3791	2.3729	2.7612	2.4591	2.7784	3.8862	4.1347	3.4445	2.1795	3.3676	3.8530	3.4660	3.2603	4.8687	5.2162	4.2299
C2	1.5133		2.0808	1.4282	2.7784	3.8862	4.1347	3.4445	1.3791	2.3729	2.7612	2.4591	3.2603	4.8687	5.2162	4.2299	2.1795	3.3676	3.8530	3.4660
C3	1.4282	2.0808		1.5133	2.4591	2.7612	2.3729	1.3791	3.4445	4.1347	3.8862	2.7784	3.4660	3.8530	3.3676	2.1795	4.2299	5.2162	4.8687	3.2603
C4	2.0808	1.4282	1.5133		3.4445	4.1347	3.8862	2.7784	2.4591	2.7612	2.3729	1.3791	4.2299	5.2162	4.8687	3.2603	3.4660	3.8530	3.3676	2.1795
C5	1.3791	2.7784	2.4591	3.4445		1.4231	2.4650	2.9025	3.8444	5.1076	5.4898	4.8170	1.0916	2.1743	3.4425	3.9939	4.0160	6.0113	6.5772	5.5577
C6	2.3729	3.8862	2.7612	4.1347	1.4231		1.3957	2.4650	5.1076	6.2590	6.4128	5.4898	2.1936	1.0922	2.1490	3.4510	5.3972	7.2339	7.4668	6.0189
C7	2.7612	4.1347	2.3729	3.8862	2.4650	1.3957		1.4231	5.4898	6.4128	6.2590	5.1076	3.4510	2.1490	1.0922	2.1936	6.0189	7.4668	7.2339	5.3972
C8	2.4591	3.4445	1.3791	2.7784	2.9025	2.4650	1.4231		4.8170	5.4898	5.1076	3.8444	3.9939	3.4425	2.1743	1.0916	5.5577	6.5772	6.0113	4.0160
C9	2.7784	1.3791	3.4445	2.4591	3.8444	5.1076	5.4898	4.8170		1.4231	2.4650	2.9025	4.0160	6.0113	6.5772	5.5577	1.0916	2.1743	3.4425	3.9939
C10	3.8862	2.3729	4.1347	2.7612	5.1076	6.2590	6.4128	5.4898	1.4231		1.3957	2.4650	5.3972	7.2339	7.4668	6.0189	2.1936	1.0922	2.1490	3.4510
C11	4.1347	2.7612	3.8862	2.3729	5.4898	6.4128	6.2590	5.1076	2.4650	1.3957		1.4231	6.0189	7.4668	7.2339	5.3972	3.4510	2.1490	1.0922	2.1936
C12	3.4445	2.4591	2.7784	1.3791	4.8170	5.4898	5.1076	3.8444	2.9025	2.4650	1.4231		5.5577	6.5772	6.0113	4.0160	3.9939	3.4425	2.1743	1.0916
H13	2.1795	3.2603	3.4660	4.2299	1.0916	2.1936	3.4510	3.9939	4.0160	5.3972	6.0189	5.5577		2.5140	4.3359	5.0852	3.8853	6.1695	7.1093	6.3996
H14	3.3676	4.8687	3.8530	5.2162	2.1743	1.0922	2.1490	3.4425	6.0113	7.2339	7.4668	6.5772	2.5140		2.4541	4.3359	6.1695	8.1699	8.5305	7.1093
H15	3.8530	5.2162	3.3676	4.8687	3.4425	2.1490	1.0922	2.1743	6.5772	7.4668	7.2339	6.0113	4.3359	2.4541		2.5140	7.1093	8.5305	8.1699	6.1695
H16	3.4660	4.2299	2.1795	3.2603	3.9939	3.4510	2.1936	1.0916	5.5577	6.0189	5.3972	4.0160	5.0852	4.3359	2.5140		6.3996	7.1093	6.1695	3.8853
H17	3.2603	2.1795	4.2299	3.4660	4.0160	5.3972	6.0189	5.5577	1.0916	2.1936	3.4510	3.9939	3.8853	6.1695	7.1093	6.3996		2.5140	4.3359	5.0852
H18	4.8687	3.3676	5.2162	3.8530	6.0113	7.2339	7.4668	6.5772	2.1743	1.0922	2.1490	3.4425	6.1695	8.1699	8.5305	7.1093	2.5140		2.4541	4.3359
H19	5.2162	3.8530	4.8687	3.3676	6.5772	7.4668	7.2339	6.0113	3.4425	2.1490	1.0922	2.1743	7.1093	8.5305	8.1699	6.1695	4.3359	2.4541		2.5140
H20	4.2299	3.4660	3.2603	2.1795	5.5577	6.0189	5.3972	4.0160	3.9939	3.4510	2.1936	1.0916	6.3996	7.1093	6.1695	3.8853	5.0852	4.3359	2.5140

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	147.691
C1	C3	C4	90.000	C1	C3	C8	122.309
C1	C5	C6	115.725	C1	C5	H13	123.383
C2	C1	C3	90.000	C2	C1	C5	147.691
C2	C4	C3	90.000	C2	C4	C12	122.309
C2	C9	C10	115.725	C2	C9	H17	123.383
C3	C1	C5	122.309	C3	C4	C12	147.691
C3	C8	C7	115.725	C3	C8	H16	123.383
C4	C2	C9	122.309	C4	C3	C8	147.691
C4	C12	C11	115.725	C4	C12	H20	123.383
C5	C6	C7	121.965	C5	C6	H14	119.052
C6	C5	H13	120.892	C6	C7	C8	121.965
C6	C7	H15	118.983	C7	C6	H14	118.983
C7	C8	H16	120.892	C8	C7	H15	119.052
C9	C10	C11	121.965	C9	C10	H18	119.052
C10	C9	H17	120.892	C10	C11	C12	121.965
C10	C11	H19	118.983	C11	C10	H18	118.983
C11	C12	H20	120.892	C12	C11	H19	119.052

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.094
2	C	0.094
3	C	0.094
4	C	0.094
5	C	-0.094
6	C	0.024
7	C	0.024
8	C	-0.094
9	C	-0.094
10	C	0.024
11	C	0.024
12	C	-0.094
13	H	-0.016
14	H	-0.008
15	H	-0.008
16	H	-0.016
17	H	-0.016
18	H	-0.008
19	H	-0.008
20	H	-0.016

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	-74.747	0.000	0.000
y	0.000	-61.216	0.000
z	0.000	0.000	-60.784

Traceless
	x	y	z
x	-13.748	0.000	0.000
y	0.000	6.550	0.000
z	0.000	0.000	7.198

Polar
3z²-r²	14.395
x²-y²	-13.532
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	6.454	0.000	0.000
y	0.000	19.424	0.000
z	0.000	0.000	31.499

<r²> (average value of r²) Å²

<r²>	566.629
(<r²>)^1/2	23.804

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B2PLYP/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: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)