CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-461.627917
Energy at 298.15K	-461.635799
HF Energy	-461.627917
Nuclear repulsion energy	593.296346

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 PBE1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3214	3088	0.00
2	A_g	3198	3073	0.00
3	A_g	1736	1669	0.00
4	A_g	1534	1474	0.00
5	A_g	1444	1387	0.00
6	A_g	1192	1146	0.00
7	A_g	1156	1111	0.00
8	A_g	1026	986	0.00
9	A_g	788	757	0.00
10	A_g	403	387	0.00
11	A_u	993	954	0.00
12	A_u	909	874	0.00
13	A_u	827	795	0.00
14	A_u	595	572	0.00
15	A_u	147	142	0.00
16	B_1g	994	955	0.00
17	B_1g	893	858	0.00
18	B_1g	735	706	0.00
19	B_1g	467	449	0.00
20	B_1u	3213	3088	30.40
21	B_1u	3197	3073	11.75
22	B_1u	1659	1594	0.18
23	B_1u	1472	1415	37.05
24	B_1u	1325	1274	33.16
25	B_1u	1182	1136	10.80
26	B_1u	1056	1015	0.00
27	B_1u	1008	969	24.27
28	B_1u	625	601	4.16
29	B_2g	948	911	0.00
30	B_2g	764	735	0.00
31	B_2g	436	419	0.00
32	B_2g	322	309	0.00
33	B_2u	3208	3083	36.27
34	B_2u	3185	3061	0.24
35	B_2u	1658	1594	1.82
36	B_2u	1489	1431	6.53
37	B_2u	1298	1248	4.37
38	B_2u	1156	1111	13.46
39	B_2u	1082	1040	0.40
40	B_2u	738	709	0.41
41	B_2u	215	207	0.75
42	B_3g	3207	3082	0.00
43	B_3g	3185	3061	0.00
44	B_3g	1667	1602	0.00
45	B_3g	1490	1432	0.00
46	B_3g	1313	1261	0.00
47	B_3g	1120	1076	0.00
48	B_3g	1007	968	0.00
49	B_3g	613	589	0.00
50	B_3g	570	548	0.00
51	B_3u	943	906	8.31
52	B_3u	752	723	136.84
53	B_3u	377	362	2.99
54	B_3u	106	102	2.94

Unscaled Zero Point Vibrational Energy (zpe) 34918.1 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 33556.3 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 PBE1PBE/cc-pVTZ

A	B	C
0.09487	0.02267	0.01830

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

Geometric Data calculated at PBE1PBE/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	1.438	1.904
C6	0.691	3.101
C7	-0.691	3.101
C8	-1.438	1.904
C9	1.438	-1.904
C10	0.691	-3.101
C11	-0.691	-3.101
C12	-1.438	-1.904
H13	2.520	1.924
H14	1.215	4.049
H15	-1.215	4.049
H16	-2.520	1.924
H17	2.520	-1.924
H18	1.215	-4.049
H19	-1.215	-4.049
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		1.5006	1.4144	2.0621	1.3653	2.3504	2.7346	2.4354	2.7527	3.8510	4.0968	3.4124	2.1602	3.3374	3.8178	3.4346	3.2314	4.8259	5.1698	4.1918
C2	1.5006		2.0621	1.4144	2.7527	3.8510	4.0968	3.4124	1.3653	2.3504	2.7346	2.4354	3.2314	4.8259	5.1698	4.1918	2.1602	3.3374	3.8178	3.4346
C3	1.4144	2.0621		1.5006	2.4354	2.7346	2.3504	1.3653	3.4124	4.0968	3.8510	2.7527	3.4346	3.8178	3.3374	2.1602	4.1918	5.1698	4.8259	3.2314
C4	2.0621	1.4144	1.5006		3.4124	4.0968	3.8510	2.7527	2.4354	2.7346	2.3504	1.3653	4.1918	5.1698	4.8259	3.2314	3.4346	3.8178	3.3374	2.1602
C5	1.3653	2.7527	2.4354	3.4124		1.4110	2.4419	2.8755	3.8073	5.0598	5.4381	4.7712	1.0829	2.1567	3.4117	3.9583	3.9782	5.9566	6.5169	5.5065
C6	2.3504	3.8510	2.7346	4.0968	1.4110		1.3812	2.4419	5.0598	6.2013	6.3533	5.4381	2.1753	1.0836	2.1286	3.4198	5.3478	7.1687	7.3991	5.9634
C7	2.7346	4.0968	2.3504	3.8510	2.4419	1.3812		1.4110	5.4381	6.3533	6.2013	5.0598	3.4198	2.1286	1.0836	2.1753	5.9634	7.3991	7.1687	5.3478
C8	2.4354	3.4124	1.3653	2.7527	2.8755	2.4419	1.4110		4.7712	5.4381	5.0598	3.8073	3.9583	3.4117	2.1567	1.0829	5.5065	6.5169	5.9566	3.9782
C9	2.7527	1.3653	3.4124	2.4354	3.8073	5.0598	5.4381	4.7712		1.4110	2.4419	2.8755	3.9782	5.9566	6.5169	5.5065	1.0829	2.1567	3.4117	3.9583
C10	3.8510	2.3504	4.0968	2.7346	5.0598	6.2013	6.3533	5.4381	1.4110		1.3812	2.4419	5.3478	7.1687	7.3991	5.9634	2.1753	1.0836	2.1286	3.4198
C11	4.0968	2.7346	3.8510	2.3504	5.4381	6.3533	6.2013	5.0598	2.4419	1.3812		1.4110	5.9634	7.3991	7.1687	5.3478	3.4198	2.1286	1.0836	2.1753
C12	3.4124	2.4354	2.7527	1.3653	4.7712	5.4381	5.0598	3.8073	2.8755	2.4419	1.4110		5.5065	6.5169	5.9566	3.9782	3.9583	3.4117	2.1567	1.0829
H13	2.1602	3.2314	3.4346	4.1918	1.0829	2.1753	3.4198	3.9583	3.9782	5.3478	5.9634	5.5065		2.4934	4.2975	5.0410	3.8487	6.1141	7.0451	6.3422
H14	3.3374	4.8259	3.8178	5.1698	2.1567	1.0836	2.1286	3.4117	5.9566	7.1687	7.3991	6.5169	2.4934		2.4303	4.2975	6.1141	8.0976	8.4544	7.0451
H15	3.8178	5.1698	3.3374	4.8259	3.4117	2.1286	1.0836	2.1567	6.5169	7.3991	7.1687	5.9566	4.2975	2.4303		2.4934	7.0451	8.4544	8.0976	6.1141
H16	3.4346	4.1918	2.1602	3.2314	3.9583	3.4198	2.1753	1.0829	5.5065	5.9634	5.3478	3.9782	5.0410	4.2975	2.4934		6.3422	7.0451	6.1141	3.8487
H17	3.2314	2.1602	4.1918	3.4346	3.9782	5.3478	5.9634	5.5065	1.0829	2.1753	3.4198	3.9583	3.8487	6.1141	7.0451	6.3422		2.4934	4.2975	5.0410
H18	4.8259	3.3374	5.1698	3.8178	5.9566	7.1687	7.3991	6.5169	2.1567	1.0836	2.1286	3.4117	6.1141	8.0976	8.4544	7.0451	2.4934		2.4303	4.2975
H19	5.1698	3.8178	4.8259	3.3374	6.5169	7.3991	7.1687	5.9566	3.4117	2.1286	1.0836	2.1567	7.0451	8.4544	8.0976	6.1141	4.2975	2.4303		2.4934
H20	4.1918	3.4346	3.2314	2.1602	5.5065	5.9634	5.3478	3.9782	3.9583	3.4198	2.1753	1.0829	6.3422	7.0451	6.1141	3.8487	5.0410	4.2975	2.4934

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	147.650
C1	C3	C4	90.000	C1	C3	C8	122.350
C1	C5	C6	115.679	C1	C5	H13	123.445
C2	C1	C3	90.000	C2	C1	C5	147.650
C2	C4	C3	90.000	C2	C4	C12	122.350
C2	C9	C10	115.679	C2	C9	H17	123.445
C3	C1	C5	122.350	C3	C4	C12	147.650
C3	C8	C7	115.679	C3	C8	H16	123.445
C4	C2	C9	122.350	C4	C3	C8	147.650
C4	C12	C11	115.679	C4	C12	H20	123.445
C5	C6	C7	121.971	C5	C6	H14	119.077
C6	C5	H13	120.876	C6	C7	C8	121.971
C6	C7	H15	118.953	C7	C6	H14	118.953
C7	C8	H16	120.876	C8	C7	H15	119.077
C9	C10	C11	121.971	C9	C10	H18	119.077
C10	C9	H17	120.876	C10	C11	C12	121.971
C10	C11	H19	118.953	C11	C10	H18	118.953
C11	C12	H20	120.876	C12	C11	H19	119.077

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.010
2	C	0.010
3	C	0.010
4	C	0.010
5	C	-0.123
6	C	-0.119
7	C	-0.119
8	C	-0.123
9	C	-0.123
10	C	-0.119
11	C	-0.119
12	C	-0.123
13	H	0.112
14	H	0.120
15	H	0.120
16	H	0.112
17	H	0.112
18	H	0.120
19	H	0.120
20	H	0.112

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	-74.418	0.000	0.000
y	0.000	-60.052	0.000
z	0.000	0.000	-59.970

Traceless
	x	y	z
x	-14.407	0.000	0.000
y	0.000	7.142	0.000
z	0.000	0.000	7.265

Polar
3z²-r²	14.530
x²-y²	-14.366
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	8.830	0.000	0.000
y	0.000	19.852	0.000
z	0.000	0.000	32.272

<r²> (average value of r²) Å²

<r²>	556.466
(<r²>)^1/2	23.590

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: PBE1PBE/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: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)