CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-459.376599
Energy at 298.15K	-459.384155
HF Energy	-459.376599
Nuclear repulsion energy	592.271230

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3145	3086	0.00
2	A_g	3131	3073	0.00
3	A_g	1732	1700	0.00
4	A_g	1543	1514	0.00
5	A_g	1409	1383	0.00
6	A_g	1180	1158	0.00
7	A_g	1134	1113	0.00
8	A_g	1014	995	0.00
9	A_g	775	760	0.00
10	A_g	398	391	0.00
11	A_u	936	919	0.00
12	A_u	874	858	0.00
13	A_u	802	787	0.00
14	A_u	571	561	0.00
15	A_u	143	141	0.00
16	B_1g	936	919	0.00
17	B_1g	851	835	0.00
18	B_1g	706	693	0.00
19	B_1g	453	445	0.00
20	B_1u	3145	3086	17.74
21	B_1u	3131	3072	8.08
22	B_1u	1636	1606	1.32
23	B_1u	1436	1409	32.75
24	B_1u	1379	1353	28.33
25	B_1u	1150	1128	3.13
26	B_1u	1033	1014	0.01
27	B_1u	1006	987	14.81
28	B_1u	607	596	4.01
29	B_2g	893	877	0.00
30	B_2g	734	721	0.00
31	B_2g	448	439	0.00
32	B_2g	316	311	0.00
33	B_2u	3140	3081	21.72
34	B_2u	3120	3062	0.06
35	B_2u	1640	1610	2.17
36	B_2u	1456	1428	4.51
37	B_2u	1256	1233	6.12
38	B_2u	1128	1107	12.53
39	B_2u	1051	1031	0.90
40	B_2u	723	709	0.43
41	B_2u	211	207	0.78
42	B_3g	3139	3080	0.00
43	B_3g	3120	3062	0.00
44	B_3g	1645	1615	0.00
45	B_3g	1454	1427	0.00
46	B_3g	1258	1235	0.00
47	B_3g	1094	1073	0.00
48	B_3g	964	946	0.00
49	B_3g	595	584	0.00
50	B_3g	551	541	0.00
51	B_3u	888	871	6.92
52	B_3u	720	707	112.62
53	B_3u	366	359	1.63
54	B_3u	107	105	2.12

Unscaled Zero Point Vibrational Energy (zpe) 34138.1 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 33499.7 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 LSDA/6-31G**

A	B	C
0.09429	0.02266	0.01827

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

Geometric Data calculated at LSDA/6-31G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.709	0.746
C2	0.709	-0.746
C3	-0.709	0.746
C4	-0.709	-0.746
C5	1.441	1.905
C6	0.693	3.101
C7	-0.693	3.101
C8	-1.441	1.905
C9	1.441	-1.905
C10	0.693	-3.101
C11	-0.693	-3.101
C12	-1.441	-1.905
H13	2.535	1.924
H14	1.224	4.059
H15	-1.224	4.059
H16	-2.535	1.924
H17	2.535	-1.924
H18	1.224	-4.059
H19	-1.224	-4.059
H20	-2.535	-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		1.4928	1.4187	2.0594	1.3697	2.3549	2.7408	2.4421	2.7500	3.8476	4.0952	3.4132	2.1730	3.3524	3.8357	3.4519	3.2354	4.8329	5.1799	4.2025
C2	1.4928		2.0594	1.4187	2.7500	3.8476	4.0952	3.4132	1.3697	2.3549	2.7408	2.4421	3.2354	4.8329	5.1799	4.2025	2.1730	3.3524	3.8357	3.4519
C3	1.4187	2.0594		1.4928	2.4421	2.7408	2.3549	1.3697	3.4132	4.0952	3.8476	2.7500	3.4519	3.8357	3.3524	2.1730	4.2025	5.1799	4.8329	3.2354
C4	2.0594	1.4187	1.4928		3.4132	4.0952	3.8476	2.7500	2.4421	2.7408	2.3549	1.3697	4.2025	5.1799	4.8329	3.2354	3.4519	3.8357	3.3524	2.1730
C5	1.3697	2.7500	2.4421	3.4132		1.4110	2.4464	2.8813	3.8091	5.0613	5.4415	4.7761	1.0948	2.1653	3.4270	3.9760	3.9824	5.9675	6.5320	5.5199
C6	2.3549	3.8476	2.7408	4.0952	1.4110		1.3861	2.4464	5.0613	6.2024	6.3554	5.4415	2.1860	1.0953	2.1433	3.4361	5.3527	7.1799	7.4125	5.9732
C7	2.7408	4.0952	2.3549	3.8476	2.4464	1.3861		1.4110	5.4415	6.3554	6.2024	5.0613	3.4361	2.1433	1.0953	2.1860	5.9732	7.4125	7.1799	5.3527
C8	2.4421	3.4132	1.3697	2.7500	2.8813	2.4464	1.4110		4.7761	5.4415	5.0613	3.8091	3.9760	3.4270	2.1653	1.0948	5.5199	6.5320	5.9675	3.9824
C9	2.7500	1.3697	3.4132	2.4421	3.8091	5.0613	5.4415	4.7761		1.4110	2.4464	2.8813	3.9824	5.9675	6.5320	5.5199	1.0948	2.1653	3.4270	3.9760
C10	3.8476	2.3549	4.0952	2.7408	5.0613	6.2024	6.3554	5.4415	1.4110		1.3861	2.4464	5.3527	7.1799	7.4125	5.9732	2.1860	1.0953	2.1433	3.4361
C11	4.0952	2.7408	3.8476	2.3549	5.4415	6.3554	6.2024	5.0613	2.4464	1.3861		1.4110	5.9732	7.4125	7.1799	5.3527	3.4361	2.1433	1.0953	2.1860
C12	3.4132	2.4421	2.7500	1.3697	4.7761	5.4415	5.0613	3.8091	2.8813	2.4464	1.4110		5.5199	6.5320	5.9675	3.9824	3.9760	3.4270	2.1653	1.0948
H13	2.1730	3.2354	3.4519	4.2025	1.0948	2.1860	3.4361	3.9760	3.9824	5.3527	5.9732	5.5199		2.5050	4.3234	5.0706	3.8489	6.1254	7.0666	6.3659
H14	3.3524	4.8329	3.8357	5.1799	2.1653	1.0953	2.1433	3.4270	5.9675	7.1799	7.4125	6.5320	2.5050		2.4487	4.3234	6.1254	8.1181	8.4793	7.0666
H15	3.8357	5.1799	3.3524	4.8329	3.4270	2.1433	1.0953	2.1653	6.5320	7.4125	7.1799	5.9675	4.3234	2.4487		2.5050	7.0666	8.4793	8.1181	6.1254
H16	3.4519	4.2025	2.1730	3.2354	3.9760	3.4361	2.1860	1.0948	5.5199	5.9732	5.3527	3.9824	5.0706	4.3234	2.5050		6.3659	7.0666	6.1254	3.8489
H17	3.2354	2.1730	4.2025	3.4519	3.9824	5.3527	5.9732	5.5199	1.0948	2.1860	3.4361	3.9760	3.8489	6.1254	7.0666	6.3659		2.5050	4.3234	5.0706
H18	4.8329	3.3524	5.1799	3.8357	5.9675	7.1799	7.4125	6.5320	2.1653	1.0953	2.1433	3.4270	6.1254	8.1181	8.4793	7.0666	2.5050		2.4487	4.3234
H19	5.1799	3.8357	4.8329	3.3524	6.5320	7.4125	7.1799	5.9675	3.4270	2.1433	1.0953	2.1653	7.0666	8.4793	8.1181	6.1254	4.3234	2.4487		2.5050
H20	4.2025	3.4519	3.2354	2.1730	5.5199	5.9732	5.3527	3.9824	3.9760	3.4361	2.1860	1.0948	6.3659	7.0666	6.1254	3.8489	5.0706	4.3234	2.5050

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	147.729
C1	C3	C4	90.000	C1	C3	C8	122.271
C1	C5	C6	115.735	C1	C5	H13	123.313
C2	C1	C3	90.000	C2	C1	C5	147.729
C2	C4	C3	90.000	C2	C4	C12	122.271
C2	C9	C10	115.735	C2	C9	H17	123.313
C3	C1	C5	122.271	C3	C4	C12	147.729
C3	C8	C7	115.735	C3	C8	H16	123.313
C4	C2	C9	122.271	C4	C3	C8	147.729
C4	C12	C11	115.735	C4	C12	H20	123.313
C5	C6	C7	121.995	C5	C6	H14	118.988
C6	C5	H13	120.952	C6	C7	C8	121.995
C6	C7	H15	119.017	C7	C6	H14	119.017
C7	C8	H16	120.952	C8	C7	H15	118.988
C9	C10	C11	121.995	C9	C10	H18	118.988
C10	C9	H17	120.952	C10	C11	C12	121.995
C10	C11	H19	119.017	C11	C10	H18	119.017
C11	C12	H20	120.952	C12	C11	H19	118.988

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.075
2	C	0.075
3	C	0.075
4	C	0.075
5	C	-0.188
6	C	-0.128
7	C	-0.128
8	C	-0.188
9	C	-0.188
10	C	-0.128
11	C	-0.128
12	C	-0.188
13	H	0.125
14	H	0.117
15	H	0.117
16	H	0.125
17	H	0.125
18	H	0.117
19	H	0.117
20	H	0.125

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	-72.913	0.000	0.000
y	0.000	-59.346	0.000
z	0.000	0.000	-58.468

Traceless
	x	y	z
x	-14.006	0.000	0.000
y	0.000	6.344	0.000
z	0.000	0.000	7.662

Polar
3z²-r²	15.324
x²-y²	-13.567
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	5.846	0.000	0.000
y	0.000	18.921	0.000
z	0.000	0.000	31.867

<r²> (average value of r²) Å²

<r²>	556.795
(<r²>)^1/2	23.596

All results from a given calculation for C₁₂H₈ (biphenylene)

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

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)