CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-462.032000
Energy at 298.15K	-462.039753
HF Energy	-462.032000
Nuclear repulsion energy	589.735321

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3213	3085	0.00
2	A_g	3197	3070	0.00
3	A_g	1722	1653	0.00
4	A_g	1521	1460	0.00
5	A_g	1450	1393	0.00
6	A_g	1201	1153	0.00
7	A_g	1143	1097	0.00
8	A_g	1023	982	0.00
9	A_g	784	752	0.00
10	A_g	402	386	0.00
11	A_u	971	932	0.00
12	A_u	903	867	0.00
13	A_u	825	793	0.00
14	A_u	586	563	0.00
15	A_u	150	144	0.00
16	B_1g	971	933	0.00
17	B_1g	885	850	0.00
18	B_1g	719	691	0.00
19	B_1g	467	448	0.00
20	B_1u	3211	3084	52.58
21	B_1u	3196	3069	21.22
22	B_1u	1649	1584	0.49
23	B_1u	1478	1420	32.25
24	B_1u	1318	1265	31.11
25	B_1u	1192	1144	10.01
26	B_1u	1057	1015	0.00
27	B_1u	999	960	17.79
28	B_1u	628	603	4.26
29	B_2g	924	887	0.00
30	B_2g	763	733	0.00
31	B_2g	451	433	0.00
32	B_2g	325	312	0.00
33	B_2u	3206	3079	60.71
34	B_2u	3184	3057	0.60
35	B_2u	1643	1577	1.69
36	B_2u	1493	1434	5.18
37	B_2u	1305	1254	2.01
38	B_2u	1156	1110	10.50
39	B_2u	1076	1033	1.21
40	B_2u	737	708	0.34
41	B_2u	215	206	0.67
42	B_3g	3206	3078	0.00
43	B_3g	3183	3057	0.00
44	B_3g	1657	1592	0.00
45	B_3g	1496	1436	0.00
46	B_3g	1322	1269	0.00
47	B_3g	1120	1075	0.00
48	B_3g	1001	962	0.00
49	B_3g	615	591	0.00
50	B_3g	568	545	0.00
51	B_3u	919	883	6.17
52	B_3u	751	721	103.07
53	B_3u	382	367	1.42
54	B_3u	108	104	1.87

Unscaled Zero Point Vibrational Energy (zpe) 34831.8 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 33449.0 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 B3LYP/6-31G*

A	B	C
0.09384	0.02238	0.01807

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.712	0.754
C2	0.712	-0.754
C3	-0.712	0.754
C4	-0.712	-0.754
C5	1.445	1.915
C6	0.695	3.122
C7	-0.695	3.122
C8	-1.445	1.915
C9	1.445	-1.915
C10	0.695	-3.122
C11	-0.695	-3.122
C12	-1.445	-1.915
H13	2.531	1.936
H14	1.225	4.071
H15	-1.225	4.071
H16	-2.531	1.936
H17	2.531	-1.936
H18	1.225	-4.071
H19	-1.225	-4.071
H20	-2.531	-1.936

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		1.5090	1.4239	2.0747	1.3731	2.3674	2.7539	2.4497	2.7688	3.8763	4.1237	3.4324	2.1695	3.3558	3.8404	3.4518	3.2482	4.8525	5.1995	4.2141
C2	1.5090		2.0747	1.4239	2.7688	3.8763	4.1237	3.4324	1.3731	2.3674	2.7539	2.4497	3.2482	4.8525	5.1995	4.2141	2.1695	3.3558	3.8404	3.4518
C3	1.4239	2.0747		1.5090	2.4497	2.7539	2.3674	1.3731	3.4324	4.1237	3.8763	2.7688	3.4518	3.8404	3.3558	2.1695	4.2141	5.1995	4.8525	3.2482
C4	2.0747	1.4239	1.5090		3.4324	4.1237	3.8763	2.7688	2.4497	2.7539	2.3674	1.3731	4.2141	5.1995	4.8525	3.2482	3.4518	3.8404	3.3558	2.1695
C5	1.3731	2.7688	2.4497	3.4324		1.4205	2.4568	2.8903	3.8310	5.0928	5.4731	4.7990	1.0863	2.1667	3.4312	3.9764	4.0021	5.9904	6.5547	5.5361
C6	2.3674	3.8763	2.7539	4.1237	1.4205		1.3901	2.4568	5.0928	6.2436	6.3965	5.4731	2.1855	1.0868	2.1414	3.4372	5.3811	7.2122	7.4444	5.9995
C7	2.7539	4.1237	2.3674	3.8763	2.4568	1.3901		1.4205	5.4731	6.3965	6.2436	5.0928	3.4372	2.1414	1.0868	2.1855	5.9995	7.4444	7.2122	5.3811
C8	2.4497	3.4324	1.3731	2.7688	2.8903	2.4568	1.4205		4.7990	5.4731	5.0928	3.8310	3.9764	3.4312	2.1667	1.0863	5.5361	6.5547	5.9904	4.0021
C9	2.7688	1.3731	3.4324	2.4497	3.8310	5.0928	5.4731	4.7990		1.4205	2.4568	2.8903	4.0021	5.9904	6.5547	5.5361	1.0863	2.1667	3.4312	3.9764
C10	3.8763	2.3674	4.1237	2.7539	5.0928	6.2436	6.3965	5.4731	1.4205		1.3901	2.4568	5.3811	7.2122	7.4444	5.9995	2.1855	1.0868	2.1414	3.4372
C11	4.1237	2.7539	3.8763	2.3674	5.4731	6.3965	6.2436	5.0928	2.4568	1.3901		1.4205	5.9995	7.4444	7.2122	5.3811	3.4372	2.1414	1.0868	2.1855
C12	3.4324	2.4497	2.7688	1.3731	4.7990	5.4731	5.0928	3.8310	2.8903	2.4568	1.4205		5.5361	6.5547	5.9904	4.0021	3.9764	3.4312	2.1667	1.0863
H13	2.1695	3.2482	3.4518	4.2141	1.0863	2.1855	3.4372	3.9764	4.0021	5.3811	5.9995	5.5361		2.5027	4.3199	5.0624	3.8728	6.1478	7.0847	6.3739
H14	3.3558	4.8525	3.8404	5.1995	2.1667	1.0868	2.1414	3.4312	5.9904	7.2122	7.4444	6.5547	2.5027		2.4491	4.3199	6.1478	8.1418	8.5022	7.0847
H15	3.8404	5.1995	3.3558	4.8525	3.4312	2.1414	1.0868	2.1667	6.5547	7.4444	7.2122	5.9904	4.3199	2.4491		2.5027	7.0847	8.5022	8.1418	6.1478
H16	3.4518	4.2141	2.1695	3.2482	3.9764	3.4372	2.1855	1.0863	5.5361	5.9995	5.3811	4.0021	5.0624	4.3199	2.5027		6.3739	7.0847	6.1478	3.8728
H17	3.2482	2.1695	4.2141	3.4518	4.0021	5.3811	5.9995	5.5361	1.0863	2.1855	3.4372	3.9764	3.8728	6.1478	7.0847	6.3739		2.5027	4.3199	5.0624
H18	4.8525	3.3558	5.1995	3.8404	5.9904	7.2122	7.4444	6.5547	2.1667	1.0868	2.1414	3.4312	6.1478	8.1418	8.5022	7.0847	2.5027		2.4491	4.3199
H19	5.1995	3.8404	4.8525	3.3558	6.5547	7.4444	7.2122	5.9904	3.4312	2.1414	1.0868	2.1667	7.0847	8.5022	8.1418	6.1478	4.3199	2.4491		2.5027
H20	4.2141	3.4518	3.2482	2.1695	5.5361	5.9995	5.3811	4.0021	3.9764	3.4372	2.1855	1.0863	6.3739	7.0847	6.1478	3.8728	5.0624	4.3199	2.5027

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	147.726
C1	C3	C4	90.000	C1	C3	C8	122.274
C1	C5	C6	115.853	C1	C5	H13	123.377
C2	C1	C3	90.000	C2	C1	C5	147.726
C2	C4	C3	90.000	C2	C4	C12	122.274
C2	C9	C10	115.853	C2	C9	H17	123.377
C3	C1	C5	122.274	C3	C4	C12	147.726
C3	C8	C7	115.853	C3	C8	H16	123.377
C4	C2	C9	122.274	C4	C3	C8	147.726
C4	C12	C11	115.853	C4	C12	H20	123.377
C5	C6	C7	121.873	C5	C6	H14	118.972
C6	C5	H13	120.770	C6	C7	C8	121.873
C6	C7	H15	119.155	C7	C6	H14	119.155
C7	C8	H16	120.770	C8	C7	H15	118.972
C9	C10	C11	121.873	C9	C10	H18	118.972
C10	C9	H17	120.770	C10	C11	C12	121.873
C10	C11	H19	119.155	C11	C10	H18	119.155
C11	C12	H20	120.770	C12	C11	H19	118.972

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.113
2	C	0.113
3	C	0.113
4	C	0.113
5	C	-0.245
6	C	-0.136
7	C	-0.136
8	C	-0.245
9	C	-0.245
10	C	-0.136
11	C	-0.136
12	C	-0.245
13	H	0.137
14	H	0.130
15	H	0.130
16	H	0.137
17	H	0.137
18	H	0.130
19	H	0.130
20	H	0.137

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	-73.003	0.000	0.000
y	0.000	-60.013	0.000
z	0.000	0.000	-59.420

Traceless
	x	y	z
x	-13.286	0.000	0.000
y	0.000	6.199	0.000
z	0.000	0.000	7.088

Polar
3z²-r²	14.175
x²-y²	-12.990
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	5.715	0.000	0.000
y	0.000	18.621	0.000
z	0.000	0.000	30.784

<r²> (average value of r²) Å²

<r²>	562.473
(<r²>)^1/2	23.717

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B3LYP/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: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)