CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-461.954456
Energy at 298.15K	-461.962341
HF Energy	-461.954456
Nuclear repulsion energy	585.106376

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3231	3106	0.00
2	A_g	3209	3084	0.00
3	A_g	1732	1664	0.00
4	A_g	1524	1465	0.00
5	A_g	1433	1377	0.00
6	A_g	1212	1165	0.00
7	A_g	1143	1098	0.00
8	A_g	1012	973	0.00
9	A_g	777	747	0.00
10	A_g	397	382	0.00
11	A_u	1024	984	0.00
12	A_u	940	904	0.00
13	A_u	838	806	0.00
14	A_u	598	575	0.00
15	A_u	154	148	0.00
16	B_1g	1024	984	0.00
17	B_1g	918	883	0.00
18	B_1g	742	713	0.00
19	B_1g	469	451	0.00
20	B_1u	3230	3105	60.76
21	B_1u	3208	3083	26.63
22	B_1u	1637	1574	0.01
23	B_1u	1456	1400	52.22
24	B_1u	1333	1282	20.40
25	B_1u	1203	1157	4.44
26	B_1u	1048	1007	0.55
27	B_1u	984	946	21.58
28	B_1u	630	606	3.49
29	B_2g	980	942	0.00
30	B_2g	792	761	0.00
31	B_2g	450	433	0.00
32	B_2g	324	311	0.00
33	B_2u	3220	3095	54.85
34	B_2u	3192	3069	1.26
35	B_2u	1641	1577	0.90
36	B_2u	1472	1415	9.82
37	B_2u	1300	1250	2.83
38	B_2u	1157	1112	11.63
39	B_2u	1075	1033	0.03
40	B_2u	732	703	1.34
41	B_2u	210	202	1.10
42	B_3g	3219	3094	0.00
43	B_3g	3192	3068	0.00
44	B_3g	1659	1594	0.00
45	B_3g	1475	1418	0.00
46	B_3g	1325	1274	0.00
47	B_3g	1120	1077	0.00
48	B_3g	1007	967	0.00
49	B_3g	618	594	0.00
50	B_3g	577	555	0.00
51	B_3u	975	937	14.65
52	B_3u	779	748	207.80
53	B_3u	396	381	5.46
54	B_3u	112	108	4.80

Unscaled Zero Point Vibrational Energy (zpe) 35053.2 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 33693.1 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/LANL2DZ

A	B	C
0.09226	0.02203	0.01779

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.719	0.761
C2	0.719	-0.761
C3	-0.719	0.761
C4	-0.719	-0.761
C5	1.458	1.930
C6	0.701	3.147
C7	-0.701	3.147
C8	-1.458	1.930
C9	1.458	-1.930
C10	0.701	-3.147
C11	-0.701	-3.147
C12	-1.458	-1.930
H13	2.544	1.951
H14	1.229	4.098
H15	-1.229	4.098
H16	-2.544	1.951
H17	2.544	-1.951
H18	1.229	-4.098
H19	-1.229	-4.098
H20	-2.544	-1.951

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		1.5228	1.4386	2.0948	1.3824	2.3861	2.7769	2.4712	2.7907	3.9088	4.1589	3.4618	2.1786	3.3757	3.8642	3.4737	3.2693	4.8864	5.2358	4.2437
C2	1.5228		2.0948	1.4386	2.7907	3.9088	4.1589	3.4618	1.3824	2.3861	2.7769	2.4712	3.2693	4.8864	5.2358	4.2437	2.1786	3.3757	3.8642	3.4737
C3	1.4386	2.0948		1.5228	2.4712	2.7769	2.3861	1.3824	3.4618	4.1589	3.9088	2.7907	3.4737	3.8642	3.3757	2.1786	4.2437	5.2358	4.8864	3.2693
C4	2.0948	1.4386	1.5228		3.4618	4.1589	3.9088	2.7907	2.4712	2.7769	2.3861	1.3824	4.2437	5.2358	4.8864	3.2693	3.4737	3.8642	3.3757	2.1786
C5	1.3824	2.7907	2.4712	3.4618		1.4340	2.4793	2.9168	3.8592	5.1332	5.5173	4.8375	1.0861	2.1808	3.4535	4.0027	4.0298	6.0323	6.6000	5.5751
C6	2.3861	3.9088	2.7769	4.1589	1.4340		1.4026	2.4793	5.1332	6.2948	6.4492	5.5173	2.1972	1.0877	2.1520	3.4590	5.4214	7.2650	7.4985	6.0439
C7	2.7769	4.1589	2.3861	3.9088	2.4793	1.4026		1.4340	5.5173	6.4492	6.2948	5.1332	3.4590	2.1520	1.0877	2.1972	6.0439	7.4985	7.2650	5.4214
C8	2.4712	3.4618	1.3824	2.7907	2.9168	2.4793	1.4340		4.8375	5.5173	5.1332	3.8592	4.0027	3.4535	2.1808	1.0861	5.5751	6.6000	6.0323	4.0298
C9	2.7907	1.3824	3.4618	2.4712	3.8592	5.1332	5.5173	4.8375		1.4340	2.4793	2.9168	4.0298	6.0323	6.6000	5.5751	1.0861	2.1808	3.4535	4.0027
C10	3.9088	2.3861	4.1589	2.7769	5.1332	6.2948	6.4492	5.5173	1.4340		1.4026	2.4793	5.4214	7.2650	7.4985	6.0439	2.1972	1.0877	2.1520	3.4590
C11	4.1589	2.7769	3.9088	2.3861	5.5173	6.4492	6.2948	5.1332	2.4793	1.4026		1.4340	6.0439	7.4985	7.2650	5.4214	3.4590	2.1520	1.0877	2.1972
C12	3.4618	2.4712	2.7907	1.3824	4.8375	5.5173	5.1332	3.8592	2.9168	2.4793	1.4340		5.5751	6.6000	6.0323	4.0298	4.0027	3.4535	2.1808	1.0861
H13	2.1786	3.2693	3.4737	4.2437	1.0861	2.1972	3.4590	4.0027	4.0298	5.4214	6.0439	5.5751		2.5179	4.3417	5.0886	3.9023	6.1908	7.1299	6.4126
H14	3.3757	4.8864	3.8642	5.2358	2.1808	1.0877	2.1520	3.4535	6.0323	7.2650	7.4985	6.6000	2.5179		2.4585	4.3417	6.1908	8.1967	8.5575	7.1299
H15	3.8642	5.2358	3.3757	4.8864	3.4535	2.1520	1.0877	2.1808	6.6000	7.4985	7.2650	6.0323	4.3417	2.4585		2.5179	7.1299	8.5575	8.1967	6.1908
H16	3.4737	4.2437	2.1786	3.2693	4.0027	3.4590	2.1972	1.0861	5.5751	6.0439	5.4214	4.0298	5.0886	4.3417	2.5179		6.4126	7.1299	6.1908	3.9023
H17	3.2693	2.1786	4.2437	3.4737	4.0298	5.4214	6.0439	5.5751	1.0861	2.1972	3.4590	4.0027	3.9023	6.1908	7.1299	6.4126		2.5179	4.3417	5.0886
H18	4.8864	3.3757	5.2358	3.8642	6.0323	7.2650	7.4985	6.6000	2.1808	1.0877	2.1520	3.4535	6.1908	8.1967	8.5575	7.1299	2.5179		2.4585	4.3417
H19	5.2358	3.8642	4.8864	3.3757	6.6000	7.4985	7.2650	6.0323	3.4535	2.1520	1.0877	2.1808	7.1299	8.5575	8.1967	6.1908	4.3417	2.4585		2.5179
H20	4.2437	3.4737	3.2693	2.1786	5.5751	6.0439	5.4214	4.0298	4.0027	3.4590	2.1972	1.0861	6.4126	7.1299	6.1908	3.9023	5.0886	4.3417	2.5179

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	147.680
C1	C3	C4	90.000	C1	C3	C8	122.320
C1	C5	C6	115.811	C1	C5	H13	123.455
C2	C1	C3	90.000	C2	C1	C5	147.680
C2	C4	C3	90.000	C2	C4	C12	122.320
C2	C9	C10	115.811	C2	C9	H17	123.455
C3	C1	C5	122.320	C3	C4	C12	147.680
C3	C8	C7	115.811	C3	C8	H16	123.455
C4	C2	C9	122.320	C4	C3	C8	147.680
C4	C12	C11	115.811	C4	C12	H20	123.455
C5	C6	C7	121.869	C5	C6	H14	119.092
C6	C5	H13	120.734	C6	C7	C8	121.869
C6	C7	H15	119.039	C7	C6	H14	119.039
C7	C8	H16	120.734	C8	C7	H15	119.092
C9	C10	C11	121.869	C9	C10	H18	119.092
C10	C9	H17	120.734	C10	C11	C12	121.869
C10	C11	H19	119.039	C11	C10	H18	119.039
C11	C12	H20	120.734	C12	C11	H19	119.092

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.128
2	C	0.128
3	C	0.128
4	C	0.128
5	C	-0.385
6	C	-0.214
7	C	-0.214
8	C	-0.385
9	C	-0.385
10	C	-0.214
11	C	-0.214
12	C	-0.385
13	H	0.251
14	H	0.220
15	H	0.220
16	H	0.251
17	H	0.251
18	H	0.220
19	H	0.220
20	H	0.251

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	-75.774	0.000	0.000
y	0.000	-59.504	0.000
z	0.000	0.000	-58.436

Traceless
	x	y	z
x	-16.803	0.000	0.000
y	0.000	7.601	0.000
z	0.000	0.000	9.203

Polar
3z²-r²	18.405
x²-y²	-16.269
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	7.219	0.000	0.000
y	0.000	18.674	0.000
z	0.000	0.000	30.564

<r²> (average value of r²) Å²

<r²>	570.971
(<r²>)^1/2	23.895

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)