CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-461.345062
Energy at 298.15K	-461.352682
HF Energy	-461.345062
Nuclear repulsion energy	585.314782

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 PBEPBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3162	3119	0.00
2	A_g	3143	3099	0.00
3	A_g	1701	1677	0.00
4	A_g	1501	1480	0.00
5	A_g	1415	1395	0.00
6	A_g	1199	1182	0.00
7	A_g	1116	1100	0.00
8	A_g	1007	994	0.00
9	A_g	770	759	0.00
10	A_g	394	389	0.00
11	A_u	964	951	0.00
12	A_u	883	870	0.00
13	A_u	778	767	0.00
14	A_u	574	566	0.00
15	A_u	148	146	0.00
16	B_1g	963	950	0.00
17	B_1g	869	857	0.00
18	B_1g	705	696	0.00
19	B_1g	450	444	0.00
20	B_1u	3161	3117	48.56
21	B_1u	3142	3099	25.73
22	B_1u	1603	1580	1.38
23	B_1u	1436	1416	32.27
24	B_1u	1332	1314	18.45
25	B_1u	1191	1175	3.43
26	B_1u	1032	1018	0.37
27	B_1u	984	970	12.55
28	B_1u	623	614	3.67
29	B_2g	919	906	0.00
30	B_2g	752	741	0.00
31	B_2g	436	430	0.00
32	B_2g	317	312	0.00
33	B_2u	3155	3111	59.82
34	B_2u	3128	3085	0.82
35	B_2u	1600	1578	1.52
36	B_2u	1459	1439	7.04
37	B_2u	1284	1267	2.06
38	B_2u	1143	1127	10.14
39	B_2u	1063	1048	0.95
40	B_2u	727	717	0.33
41	B_2u	209	206	0.88
42	B_3g	3154	3110	0.00
43	B_3g	3128	3085	0.00
44	B_3g	1621	1599	0.00
45	B_3g	1461	1441	0.00
46	B_3g	1301	1283	0.00
47	B_3g	1108	1093	0.00
48	B_3g	995	981	0.00
49	B_3g	611	603	0.00
50	B_3g	553	546	0.00
51	B_3u	913	900	7.54
52	B_3u	739	728	139.20
53	B_3u	376	371	2.61
54	B_3u	104	103	2.75

Unscaled Zero Point Vibrational Energy (zpe) 34249.2 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 33776.6 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 PBEPBE/6-31G

A	B	C
0.09227	0.02207	0.01781

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.720	0.759
C2	0.720	-0.759
C3	-0.720	0.759
C4	-0.720	-0.759
C5	1.457	1.930
C6	0.701	3.143
C7	-0.701	3.143
C8	-1.457	1.930
C9	1.457	-1.930
C10	0.701	-3.143
C11	-0.701	-3.143
C12	-1.457	-1.930
H13	2.549	1.953
H14	1.234	4.099
H15	-1.234	4.099
H16	-2.549	1.953
H17	2.549	-1.953
H18	1.234	-4.099
H19	-1.234	-4.099
H20	-2.549	-1.953

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		1.5185	1.4402	2.0929	1.3829	2.3843	2.7756	2.4716	2.7879	3.9028	4.1534	3.4596	2.1842	3.3788	3.8692	3.4806	3.2712	4.8851	5.2363	4.2479
C2	1.5185		2.0929	1.4402	2.7879	3.9028	4.1534	3.4596	1.3829	2.3843	2.7756	2.4716	3.2712	4.8851	5.2363	4.2479	2.1842	3.3788	3.8692	3.4806
C3	1.4402	2.0929		1.5185	2.4716	2.7756	2.3843	1.3829	3.4596	4.1534	3.9028	2.7879	3.4806	3.8692	3.3788	2.1842	4.2479	5.2363	4.8851	3.2712
C4	2.0929	1.4402	1.5185		3.4596	4.1534	3.9028	2.7879	2.4716	2.7756	2.3843	1.3829	4.2479	5.2363	4.8851	3.2712	3.4806	3.8692	3.3788	2.1842
C5	1.3829	2.7879	2.4716	3.4596		1.4301	2.4759	2.9137	3.8591	5.1290	5.5129	4.8355	1.0928	2.1807	3.4563	4.0064	4.0330	6.0324	6.6016	5.5787
C6	2.3843	3.9028	2.7756	4.1534	1.4301		1.4020	2.4759	5.1290	6.2870	6.4414	5.5129	2.1989	1.0939	2.1579	3.4617	5.4210	7.2619	7.4963	6.0445
C7	2.7756	4.1534	2.3843	3.9028	2.4759	1.4020		1.4301	5.5129	6.4414	6.2870	5.1290	3.4617	2.1579	1.0939	2.1989	6.0445	7.4963	7.2619	5.4210
C8	2.4716	3.4596	1.3829	2.7879	2.9137	2.4759	1.4301		4.8355	5.5129	5.1290	3.8591	4.0064	3.4563	2.1807	1.0928	5.5787	6.6016	6.0324	4.0330
C9	2.7879	1.3829	3.4596	2.4716	3.8591	5.1290	5.5129	4.8355		1.4301	2.4759	2.9137	4.0330	6.0324	6.6016	5.5787	1.0928	2.1807	3.4563	4.0064
C10	3.9028	2.3843	4.1534	2.7756	5.1290	6.2870	6.4414	5.5129	1.4301		1.4020	2.4759	5.4210	7.2619	7.4963	6.0445	2.1989	1.0939	2.1579	3.4617
C11	4.1534	2.7756	3.9028	2.3843	5.5129	6.4414	6.2870	5.1290	2.4759	1.4020		1.4301	6.0445	7.4963	7.2619	5.4210	3.4617	2.1579	1.0939	2.1989
C12	3.4596	2.4716	2.7879	1.3829	4.8355	5.5129	5.1290	3.8591	2.9137	2.4759	1.4301		5.5787	6.6016	6.0324	4.0330	4.0064	3.4563	2.1807	1.0928
H13	2.1842	3.2712	3.4806	4.2479	1.0928	2.1989	3.4617	4.0064	4.0330	5.4210	6.0445	5.5787		2.5172	4.3497	5.0989	3.9053	6.1928	7.1368	6.4227
H14	3.3788	4.8851	3.8692	5.2363	2.1807	1.0939	2.1579	3.4563	6.0324	7.2619	7.4963	6.6016	2.5172		2.4679	4.3497	6.1928	8.1976	8.5610	7.1368
H15	3.8692	5.2363	3.3788	4.8851	3.4563	2.1579	1.0939	2.1807	6.6016	7.4963	7.2619	6.0324	4.3497	2.4679		2.5172	7.1368	8.5610	8.1976	6.1928
H16	3.4806	4.2479	2.1842	3.2712	4.0064	3.4617	2.1989	1.0928	5.5787	6.0445	5.4210	4.0330	5.0989	4.3497	2.5172		6.4227	7.1368	6.1928	3.9053
H17	3.2712	2.1842	4.2479	3.4806	4.0330	5.4210	6.0445	5.5787	1.0928	2.1989	3.4617	4.0064	3.9053	6.1928	7.1368	6.4227		2.5172	4.3497	5.0989
H18	4.8851	3.3788	5.2363	3.8692	6.0324	7.2619	7.4963	6.6016	2.1807	1.0939	2.1579	3.4563	6.1928	8.1976	8.5610	7.1368	2.5172		2.4679	4.3497
H19	5.2363	3.8692	4.8851	3.3788	6.6016	7.4963	7.2619	6.0324	3.4563	2.1579	1.0939	2.1807	7.1368	8.5610	8.1976	6.1928	4.3497	2.4679		2.5172
H20	4.2479	3.4806	3.2712	2.1842	5.5787	6.0445	5.4210	4.0330	4.0064	3.4617	2.1989	1.0928	6.4227	7.1368	6.1928	3.9053	5.0989	4.3497	2.5172

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	147.807
C1	C3	C4	90.000	C1	C3	C8	122.193
C1	C5	C6	115.899	C1	C5	H13	123.405
C2	C1	C3	90.000	C2	C1	C5	147.807
C2	C4	C3	90.000	C2	C4	C12	122.193
C2	C9	C10	115.899	C2	C9	H17	123.405
C3	C1	C5	122.193	C3	C4	C12	147.807
C3	C8	C7	115.899	C3	C8	H16	123.405
C4	C2	C9	122.193	C4	C3	C8	147.807
C4	C12	C11	115.899	C4	C12	H20	123.405
C5	C6	C7	121.908	C5	C6	H14	118.934
C6	C5	H13	120.697	C6	C7	C8	121.908
C6	C7	H15	119.157	C7	C6	H14	119.157
C7	C8	H16	120.697	C8	C7	H15	118.934
C9	C10	C11	121.908	C9	C10	H18	118.934
C10	C9	H17	120.697	C10	C11	C12	121.908
C10	C11	H19	119.157	C11	C10	H18	119.157
C11	C12	H20	120.697	C12	C11	H19	118.934

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.004
2	C	-0.004
3	C	-0.004
4	C	-0.004
5	C	-0.129
6	C	-0.152
7	C	-0.152
8	C	-0.129
9	C	-0.129
10	C	-0.152
11	C	-0.152
12	C	-0.129
13	H	0.148
14	H	0.136
15	H	0.136
16	H	0.148
17	H	0.148
18	H	0.136
19	H	0.136
20	H	0.148

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	-73.882	0.000	0.000
y	0.000	-59.958	0.000
z	0.000	0.000	-58.764

Traceless
	x	y	z
x	-14.522	0.000	0.000
y	0.000	6.365	0.000
z	0.000	0.000	8.156

Polar
3z²-r²	16.312
x²-y²	-13.925
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	5.322	0.000	0.000
y	0.000	18.855	0.000
z	0.000	0.000	31.704

<r²> (average value of r²) Å²

<r²>	570.167
(<r²>)^1/2	23.878

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: PBEPBE/6-31G

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: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)