CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-462.011614
Energy at 298.15K	-462.019522
HF Energy	-462.011614
Nuclear repulsion energy	593.486291

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3226	3084	0.00
2	A_g	3210	3069	0.00
3	A_g	1741	1664	0.00
4	A_g	1529	1461	0.00
5	A_g	1446	1383	0.00
6	A_g	1206	1153	0.00
7	A_g	1146	1096	0.00
8	A_g	1021	976	0.00
9	A_g	792	757	0.00
10	A_g	404	386	0.00
11	A_u	1006	961	0.00
12	A_u	912	872	0.00
13	A_u	831	795	0.00
14	A_u	601	575	0.00
15	A_u	146	139	0.00
16	B_1g	1006	962	0.00
17	B_1g	893	853	0.00
18	B_1g	742	709	0.00
19	B_1g	471	450	0.00
20	B_1u	3225	3084	34.12
21	B_1u	3210	3069	12.89
22	B_1u	1672	1598	0.07
23	B_1u	1476	1411	40.26
24	B_1u	1303	1246	28.81
25	B_1u	1191	1139	18.74
26	B_1u	1055	1009	0.03
27	B_1u	999	955	32.15
28	B_1u	634	606	3.88
29	B_2g	954	912	0.00
30	B_2g	766	732	0.00
31	B_2g	429	410	0.00
32	B_2g	325	310	0.00
33	B_2u	3220	3078	40.48
34	B_2u	3197	3056	0.41
35	B_2u	1677	1603	1.76
36	B_2u	1501	1435	7.44
37	B_2u	1300	1243	3.64
38	B_2u	1157	1107	11.98
39	B_2u	1087	1039	0.35
40	B_2u	741	708	0.38
41	B_2u	211	202	0.71
42	B_3g	3219	3078	0.00
43	B_3g	3197	3056	0.00
44	B_3g	1681	1607	0.00
45	B_3g	1503	1437	0.00
46	B_3g	1318	1260	0.00
47	B_3g	1123	1073	0.00
48	B_3g	1014	969	0.00
49	B_3g	617	590	0.00
50	B_3g	572	547	0.00
51	B_3u	948	907	6.57
52	B_3u	751	718	139.89
53	B_3u	381	365	3.82
54	B_3u	107	102	3.27

Unscaled Zero Point Vibrational Energy (zpe) 35043.3 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 33501.4 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 wB97X-D/cc-pVTZ

A	B	C
0.09506	0.02267	0.01830

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.707	0.753
C2	0.707	-0.753
C3	-0.707	0.753
C4	-0.707	-0.753
C5	1.437	1.902
C6	0.689	3.102
C7	-0.689	3.102
C8	-1.437	1.902
C9	1.437	-1.902
C10	0.689	-3.102
C11	-0.689	-3.102
C12	-1.437	-1.902
H13	2.518	1.923
H14	1.215	4.047
H15	-1.215	4.047
H16	-2.518	1.923
H17	2.518	-1.923
H18	1.215	-4.047
H19	-1.215	-4.047
H20	-2.518	-1.923

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		1.5056	1.4147	2.0660	1.3612	2.3489	2.7325	2.4329	2.7531	3.8545	4.0995	3.4126	2.1562	3.3329	3.8139	3.4313	3.2313	4.8264	5.1703	4.1911
C2	1.5056		2.0660	1.4147	2.7531	3.8545	4.0995	3.4126	1.3612	2.3489	2.7325	2.4329	3.2313	4.8264	5.1703	4.1911	2.1562	3.3329	3.8139	3.4313
C3	1.4147	2.0660		1.5056	2.4329	2.7325	2.3489	1.3612	3.4126	4.0995	3.8545	2.7531	3.4313	3.8139	3.3329	2.1562	4.1911	5.1703	4.8264	3.2313
C4	2.0660	1.4147	1.5056		3.4126	4.0995	3.8545	2.7531	2.4329	2.7325	2.3489	1.3612	4.1911	5.1703	4.8264	3.2313	3.4313	3.8139	3.3329	2.1562
C5	1.3612	2.7531	2.4329	3.4126		1.4141	2.4413	2.8743	3.8035	5.0591	5.4364	4.7674	1.0811	2.1565	3.4111	3.9553	3.9750	5.9527	6.5131	5.5024
C6	2.3489	3.8545	2.7325	4.0995	1.4141		1.3778	2.4413	5.0591	6.2033	6.3545	5.4364	2.1758	1.0818	2.1256	3.4165	5.3477	7.1678	7.3977	5.9612
C7	2.7325	4.0995	2.3489	3.8545	2.4413	1.3778		1.4141	5.4364	6.3545	6.2033	5.0591	3.4165	2.1256	1.0818	2.1758	5.9612	7.3977	7.1678	5.3477
C8	2.4329	3.4126	1.3612	2.7531	2.8743	2.4413	1.4141		4.7674	5.4364	5.0591	3.8035	3.9553	3.4111	2.1565	1.0811	5.5024	6.5131	5.9527	3.9750
C9	2.7531	1.3612	3.4126	2.4329	3.8035	5.0591	5.4364	4.7674		1.4141	2.4413	2.8743	3.9750	5.9527	6.5131	5.5024	1.0811	2.1565	3.4111	3.9553
C10	3.8545	2.3489	4.0995	2.7325	5.0591	6.2033	6.3545	5.4364	1.4141		1.3778	2.4413	5.3477	7.1678	7.3977	5.9612	2.1758	1.0818	2.1256	3.4165
C11	4.0995	2.7325	3.8545	2.3489	5.4364	6.3545	6.2033	5.0591	2.4413	1.3778		1.4141	5.9612	7.3977	7.1678	5.3477	3.4165	2.1256	1.0818	2.1758
C12	3.4126	2.4329	2.7531	1.3612	4.7674	5.4364	5.0591	3.8035	2.8743	2.4413	1.4141		5.5024	6.5131	5.9527	3.9750	3.9553	3.4111	2.1565	1.0811
H13	2.1562	3.2313	3.4313	4.1911	1.0811	2.1758	3.4165	3.9553	3.9750	5.3477	5.9612	5.5024		2.4913	4.2948	5.0362	3.8469	6.1108	7.0413	6.3373
H14	3.3329	4.8264	3.8139	5.1703	2.1565	1.0818	2.1256	3.4111	5.9527	7.1678	7.3977	6.5131	2.4913		2.4301	4.2948	6.1108	8.0936	8.4506	7.0413
H15	3.8139	5.1703	3.3329	4.8264	3.4111	2.1256	1.0818	2.1565	6.5131	7.3977	7.1678	5.9527	4.2948	2.4301		2.4913	7.0413	8.4506	8.0936	6.1108
H16	3.4313	4.1911	2.1562	3.2313	3.9553	3.4165	2.1758	1.0811	5.5024	5.9612	5.3477	3.9750	5.0362	4.2948	2.4913		6.3373	7.0413	6.1108	3.8469
H17	3.2313	2.1562	4.1911	3.4313	3.9750	5.3477	5.9612	5.5024	1.0811	2.1758	3.4165	3.9553	3.8469	6.1108	7.0413	6.3373		2.4913	4.2948	5.0362
H18	4.8264	3.3329	5.1703	3.8139	5.9527	7.1678	7.3977	6.5131	2.1565	1.0818	2.1256	3.4111	6.1108	8.0936	8.4506	7.0413	2.4913		2.4301	4.2948
H19	5.1703	3.8139	4.8264	3.3329	6.5131	7.3977	7.1678	5.9527	3.4111	2.1256	1.0818	2.1565	7.0413	8.4506	8.0936	6.1108	4.2948	2.4301		2.4913
H20	4.1911	3.4313	3.2313	2.1562	5.5024	5.9612	5.3477	3.9750	3.9553	3.4165	2.1758	1.0811	6.3373	7.0413	6.1108	3.8469	5.0362	4.2948	2.4913

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	147.576
C1	C3	C4	90.000	C1	C3	C8	122.424
C1	C5	C6	115.628	C1	C5	H13	123.573
C2	C1	C3	90.000	C2	C1	C5	147.576
C2	C4	C3	90.000	C2	C4	C12	122.424
C2	C9	C10	115.628	C2	C9	H17	123.573
C3	C1	C5	122.424	C3	C4	C12	147.576
C3	C8	C7	115.628	C3	C8	H16	123.573
C4	C2	C9	122.424	C4	C3	C8	147.576
C4	C12	C11	115.628	C4	C12	H20	123.573
C5	C6	C7	121.949	C5	C6	H14	118.947
C6	C5	H13	120.799	C6	C7	C8	121.949
C6	C7	H15	119.104	C7	C6	H14	119.104
C7	C8	H16	120.799	C8	C7	H15	118.947
C9	C10	C11	121.949	C9	C10	H18	118.947
C10	C9	H17	120.799	C10	C11	C12	121.949
C10	C11	H19	119.104	C11	C10	H18	119.104
C11	C12	H20	120.799	C12	C11	H19	118.947

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.017
2	C	-0.017
3	C	-0.017
4	C	-0.017
5	C	-0.091
6	C	-0.116
7	C	-0.116
8	C	-0.091
9	C	-0.091
10	C	-0.116
11	C	-0.116
12	C	-0.091
13	H	0.106
14	H	0.118
15	H	0.118
16	H	0.106
17	H	0.106
18	H	0.118
19	H	0.118
20	H	0.106

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	-74.286	0.000	0.000
y	0.000	-59.897	0.000
z	0.000	0.000	-60.014

Traceless
	x	y	z
x	-14.330	0.000	0.000
y	0.000	7.253	0.000
z	0.000	0.000	7.077

Polar
3z²-r²	14.154
x²-y²	-14.389
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	8.818	0.000	0.000
y	0.000	19.781	0.000
z	0.000	0.000	31.167

<r²> (average value of r²) Å²

<r²>	556.296
(<r²>)^1/2	23.586

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: wB97X-D/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: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)