CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G*

	hartrees
Energy at 0K	-461.952755
Energy at 298.15K	-461.960556
HF Energy	-461.952755
Nuclear repulsion energy	592.123592

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3226	3226	0.00
2	A_g	3209	3209	0.00
3	A_g	1745	1745	0.00
4	A_g	1534	1534	0.00
5	A_g	1450	1450	0.00
6	A_g	1206	1206	0.00
7	A_g	1150	1150	0.00
8	A_g	1024	1024	0.00
9	A_g	791	791	0.00
10	A_g	404	404	0.00
11	A_u	987	987	0.00
12	A_u	901	901	0.00
13	A_u	812	812	0.00
14	A_u	594	594	0.00
15	A_u	146	146	0.00
16	B_1g	987	987	0.00
17	B_1g	886	886	0.00
18	B_1g	731	731	0.00
19	B_1g	466	466	0.00
20	B_1u	3225	3225	53.21
21	B_1u	3208	3208	19.97
22	B_1u	1675	1675	0.01
23	B_1u	1480	1480	43.17
24	B_1u	1306	1306	29.70
25	B_1u	1192	1192	16.58
26	B_1u	1057	1057	0.07
27	B_1u	1001	1001	28.72
28	B_1u	634	634	4.37
29	B_2g	937	937	0.00
30	B_2g	762	762	0.00
31	B_2g	425	425	0.00
32	B_2g	322	322	0.00
33	B_2u	3219	3219	63.28
34	B_2u	3196	3196	0.71
35	B_2u	1682	1682	1.83
36	B_2u	1503	1503	8.08
37	B_2u	1303	1303	3.90
38	B_2u	1160	1160	11.89
39	B_2u	1085	1085	0.49
40	B_2u	742	742	0.48
41	B_2u	212	212	0.85
42	B_3g	3218	3218	0.00
43	B_3g	3195	3195	0.00
44	B_3g	1683	1683	0.00
45	B_3g	1505	1505	0.00
46	B_3g	1319	1319	0.00
47	B_3g	1124	1124	0.00
48	B_3g	1010	1010	0.00
49	B_3g	616	616	0.00
50	B_3g	571	571	0.00
51	B_3u	932	932	5.43
52	B_3u	749	749	159.42
53	B_3u	380	380	3.98
54	B_3u	104	104	3.89

Unscaled Zero Point Vibrational Energy (zpe) 34989.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 34989.8 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/6-311G*

A	B	C
0.09470	0.02255	0.01822

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

Geometric Data calculated at wB97X-D/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.708	0.754
C2	0.708	-0.754
C3	-0.708	0.754
C4	-0.708	-0.754
C5	1.439	1.908
C6	0.691	3.109
C7	-0.691	3.109
C8	-1.439	1.908
C9	1.439	-1.908
C10	0.691	-3.109
C11	-0.691	-3.109
C12	-1.439	-1.908
H13	2.523	1.927
H14	1.218	4.058
H15	-1.218	4.058
H16	-2.523	1.927
H17	2.523	-1.927
H18	1.218	-4.058
H19	-1.218	-4.058
H20	-2.523	-1.927

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		1.5080	1.4155	2.0683	1.3662	2.3553	2.7395	2.4372	2.7607	3.8633	4.1088	3.4197	2.1615	3.3431	3.8243	3.4372	3.2380	4.8390	5.1830	4.1985
C2	1.5080		2.0683	1.4155	2.7607	3.8633	4.1088	3.4197	1.3662	2.3553	2.7395	2.4372	3.2380	4.8390	5.1830	4.1985	2.1615	3.3431	3.8243	3.4372
C3	1.4155	2.0683		1.5080	2.4372	2.7395	2.3553	1.3662	3.4197	4.1088	3.8633	2.7607	3.4372	3.8243	3.3431	2.1615	4.1985	5.1830	4.8390	3.2380
C4	2.0683	1.4155	1.5080		3.4197	4.1088	3.8633	2.7607	2.4372	2.7395	2.3553	1.3662	4.1985	5.1830	4.8390	3.2380	3.4372	3.8243	3.3431	2.1615
C5	1.3662	2.7607	2.4372	3.4197		1.4147	2.4456	2.8777	3.8162	5.0727	5.4508	4.7796	1.0844	2.1612	3.4177	3.9619	3.9857	5.9701	6.5309	5.5142
C6	2.3553	3.8633	2.7395	4.1088	1.4147		1.3829	2.4456	5.0727	6.2185	6.3704	5.4508	2.1799	1.0851	2.1322	3.4249	5.3592	7.1865	7.4172	5.9749
C7	2.7395	4.1088	2.3553	3.8633	2.4456	1.3829		1.4147	5.4508	6.3704	6.2185	5.0727	3.4249	2.1322	1.0851	2.1799	5.9749	7.4172	7.1865	5.3592
C8	2.4372	3.4197	1.3662	2.7607	2.8777	2.4456	1.4147		4.7796	5.4508	5.0727	3.8162	3.9619	3.4177	2.1612	1.0844	5.5142	6.5309	5.9701	3.9857
C9	2.7607	1.3662	3.4197	2.4372	3.8162	5.0727	5.4508	4.7796		1.4147	2.4456	2.8777	3.9857	5.9701	6.5309	5.5142	1.0844	2.1612	3.4177	3.9619
C10	3.8633	2.3553	4.1088	2.7395	5.0727	6.2185	6.3704	5.4508	1.4147		1.3829	2.4456	5.3592	7.1865	7.4172	5.9749	2.1799	1.0851	2.1322	3.4249
C11	4.1088	2.7395	3.8633	2.3553	5.4508	6.3704	6.2185	5.0727	2.4456	1.3829		1.4147	5.9749	7.4172	7.1865	5.3592	3.4249	2.1322	1.0851	2.1799
C12	3.4197	2.4372	2.7607	1.3662	4.7796	5.4508	5.0727	3.8162	2.8777	2.4456	1.4147		5.5142	6.5309	5.9701	3.9857	3.9619	3.4177	2.1612	1.0844
H13	2.1615	3.2380	3.4372	4.1985	1.0844	2.1799	3.4249	3.9619	3.9857	5.3592	5.9749	5.5142		2.4986	4.3053	5.0461	3.8545	6.1258	7.0583	6.3498
H14	3.3431	4.8390	3.8243	5.1830	2.1612	1.0851	2.1322	3.4177	5.9701	7.1865	7.4172	6.5309	2.4986		2.4361	4.3053	6.1258	8.1159	8.4737	7.0583
H15	3.8243	5.1830	3.3431	4.8390	3.4177	2.1322	1.0851	2.1612	6.5309	7.4172	7.1865	5.9701	4.3053	2.4361		2.4986	7.0583	8.4737	8.1159	6.1258
H16	3.4372	4.1985	2.1615	3.2380	3.9619	3.4249	2.1799	1.0844	5.5142	5.9749	5.3592	3.9857	5.0461	4.3053	2.4986		6.3498	7.0583	6.1258	3.8545
H17	3.2380	2.1615	4.1985	3.4372	3.9857	5.3592	5.9749	5.5142	1.0844	2.1799	3.4249	3.9619	3.8545	6.1258	7.0583	6.3498		2.4986	4.3053	5.0461
H18	4.8390	3.3431	5.1830	3.8243	5.9701	7.1865	7.4172	6.5309	2.1612	1.0851	2.1322	3.4177	6.1258	8.1159	8.4737	7.0583	2.4986		2.4361	4.3053
H19	5.1830	3.8243	4.8390	3.3431	6.5309	7.4172	7.1865	5.9701	3.4177	2.1322	1.0851	2.1612	7.0583	8.4737	8.1159	6.1258	4.3053	2.4361		2.4986
H20	4.1985	3.4372	3.2380	2.1615	5.5142	5.9749	5.3592	3.9857	3.9619	3.4249	2.1799	1.0844	6.3498	7.0583	6.1258	3.8545	5.0461	4.3053	2.4986

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	147.647
C1	C3	C4	90.000	C1	C3	C8	122.353
C1	C5	C6	115.756	C1	C5	H13	123.366
C2	C1	C3	90.000	C2	C1	C5	147.647
C2	C4	C3	90.000	C2	C4	C12	122.353
C2	C9	C10	115.756	C2	C9	H17	123.366
C3	C1	C5	122.353	C3	C4	C12	147.647
C3	C8	C7	115.756	C3	C8	H16	123.366
C4	C2	C9	122.353	C4	C3	C8	147.647
C4	C12	C11	115.756	C4	C12	H20	123.366
C5	C6	C7	121.891	C5	C6	H14	119.076
C6	C5	H13	120.878	C6	C7	C8	121.891
C6	C7	H15	119.033	C7	C6	H14	119.033
C7	C8	H16	120.878	C8	C7	H15	119.076
C9	C10	C11	121.891	C9	C10	H18	119.076
C10	C9	H17	120.878	C10	C11	C12	121.891
C10	C11	H19	119.033	C11	C10	H18	119.033
C11	C12	H20	120.878	C12	C11	H19	119.076

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.013
2	C	0.013
3	C	0.013
4	C	0.013
5	C	-0.220
6	C	-0.214
7	C	-0.214
8	C	-0.220
9	C	-0.220
10	C	-0.214
11	C	-0.214
12	C	-0.220
13	H	0.212
14	H	0.209
15	H	0.209
16	H	0.212
17	H	0.212
18	H	0.209
19	H	0.209
20	H	0.212

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	-75.194	0.000	0.000
y	0.000	-59.388	0.000
z	0.000	0.000	-58.861

Traceless
	x	y	z
x	-16.070	0.000	0.000
y	0.000	7.640	0.000
z	0.000	0.000	8.430

Polar
3z²-r²	16.859
x²-y²	-15.806
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	7.249	0.000	0.000
y	0.000	19.106	0.000
z	0.000	0.000	30.200

<r²> (average value of r²) Å²

<r²>	558.619
(<r²>)^1/2	23.635

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: wB97X-D/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)