CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-72.432797
Energy at 298.15K	-72.440765
HF Energy	-72.432797
Nuclear repulsion energy	282.214057

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3180	3099	0.00
2	A_g	3159	3078	0.00
3	A_g	1697	1654	0.00
4	A_g	1497	1459	0.00
5	A_g	1424	1387	0.00
6	A_g	1197	1167	0.00
7	A_g	1121	1092	0.00
8	A_g	997	972	0.00
9	A_g	765	745	0.00
10	A_g	392	382	0.00
11	A_u	1009	984	0.00
12	A_u	966	941	0.00
13	A_u	864	842	0.00
14	A_u	582	567	0.00
15	A_u	153	149	0.00
16	B_1g	994	969	0.00
17	B_1g	913	890	0.00
18	B_1g	728	710	0.00
19	B_1g	468	456	0.00
20	B_1u	3179	3098	77.62
21	B_1u	3158	3077	35.66
22	B_1u	1612	1571	0.00
23	B_1u	1447	1410	47.93
24	B_1u	1301	1268	19.24
25	B_1u	1188	1158	6.20
26	B_1u	1034	1008	0.14
27	B_1u	966	942	20.93
28	B_1u	623	607	3.79
29	B_2g	972	948	0.00
30	B_2g	791	771	0.00
31	B_2g	500	488	0.00
32	B_2g	329	320	0.00
33	B_2u	3171	3091	94.92
34	B_2u	3142	3062	1.00
35	B_2u	1612	1571	1.47
36	B_2u	1462	1425	7.66
37	B_2u	1289	1256	2.33
38	B_2u	1141	1112	10.57
39	B_2u	1059	1032	0.25
40	B_2u	724	705	0.70
41	B_2u	207	202	0.91
42	B_3g	3170	3089	0.00
43	B_3g	3142	3062	0.00
44	B_3g	1630	1588	0.00
45	B_3g	1465	1428	0.00
46	B_3g	1307	1274	0.00
47	B_3g	1105	1077	0.00
48	B_3g	992	967	0.00
49	B_3g	608	592	0.00
50	B_3g	565	551	0.00
51	B_3u	959	935	17.79
52	B_3u	774	754	176.29
53	B_3u	397	386	2.87
54	B_3u	111	108	3.04

Unscaled Zero Point Vibrational Energy (zpe) 34619.1 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 33736.3 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 B3LYP/CEP-121G

A	B	C
0.09150	0.02181	0.01761

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.723	0.766
C2	0.723	-0.766
C3	-0.723	0.766
C4	-0.723	-0.766
C5	1.465	1.940
C6	0.704	3.164
C7	-0.704	3.164
C8	-1.465	1.940
C9	1.465	-1.940
C10	0.704	-3.164
C11	-0.704	-3.164
C12	-1.465	-1.940
H13	2.551	1.962
H14	1.236	4.114
H15	-1.236	4.114
H16	-2.551	1.962
H17	2.551	-1.962
H18	1.236	-4.114
H19	-1.236	-4.114
H20	-2.551	-1.962

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		1.5328	1.4459	2.1072	1.3883	2.3974	2.7900	2.4824	2.8062	3.9302	4.1812	3.4799	2.1848	3.3862	3.8780	3.4859	3.2848	4.9068	5.2583	4.2624
C2	1.5328		2.1072	1.4459	2.8062	3.9302	4.1812	3.4799	1.3883	2.3974	2.7900	2.4824	3.2848	4.9068	5.2583	4.2624	2.1848	3.3862	3.8780	3.4859
C3	1.4459	2.1072		1.5328	2.4824	2.7900	2.3974	1.3883	3.4799	4.1812	3.9302	2.8062	3.4859	3.8780	3.3862	2.1848	4.2624	5.2583	4.9068	3.2848
C4	2.1072	1.4459	1.5328		3.4799	4.1812	3.9302	2.8062	2.4824	2.7900	2.3974	1.3883	4.2624	5.2583	4.9068	3.2848	3.4859	3.8780	3.3862	2.1848
C5	1.3883	2.8062	2.4824	3.4799		1.4406	2.4902	2.9291	3.8800	5.1600	5.5454	4.8615	1.0870	2.1856	3.4663	4.0159	4.0510	6.0579	6.6284	5.5997
C6	2.3974	3.9302	2.7900	4.1812	1.4406		1.4085	2.4902	5.1600	6.3274	6.4823	5.5454	2.2033	1.0884	2.1599	3.4701	5.4488	7.2966	7.5313	6.0726
C7	2.7900	4.1812	2.3974	3.9302	2.4902	1.4085		1.4406	5.5454	6.4823	6.3274	5.1600	3.4701	2.1599	1.0884	2.2033	6.0726	7.5313	7.2966	5.4488
C8	2.4824	3.4799	1.3883	2.8062	2.9291	2.4902	1.4406		4.8615	5.5454	5.1600	3.8800	4.0159	3.4663	2.1856	1.0870	5.5997	6.6284	6.0579	4.0510
C9	2.8062	1.3883	3.4799	2.4824	3.8800	5.1600	5.5454	4.8615		1.4406	2.4902	2.9291	4.0510	6.0579	6.6284	5.5997	1.0870	2.1856	3.4663	4.0159
C10	3.9302	2.3974	4.1812	2.7900	5.1600	6.3274	6.4823	5.5454	1.4406		1.4085	2.4902	5.4488	7.2966	7.5313	6.0726	2.2033	1.0884	2.1599	3.4701
C11	4.1812	2.7900	3.9302	2.3974	5.5454	6.4823	6.3274	5.1600	2.4902	1.4085		1.4406	6.0726	7.5313	7.2966	5.4488	3.4701	2.1599	1.0884	2.2033
C12	3.4799	2.4824	2.8062	1.3883	4.8615	5.5454	5.1600	3.8800	2.9291	2.4902	1.4406		5.5997	6.6284	6.0579	4.0510	4.0159	3.4663	2.1856	1.0870
H13	2.1848	3.2848	3.4859	4.2624	1.0870	2.2033	3.4701	4.0159	4.0510	5.4488	6.0726	5.5997		2.5215	4.3552	5.1026	3.9250	6.2168	7.1595	6.4376
H14	3.3862	4.9068	3.8780	5.2583	2.1856	1.0884	2.1599	3.4663	6.0579	7.2966	7.5313	6.6284	2.5215		2.4712	4.3552	6.2168	8.2271	8.5902	7.1595
H15	3.8780	5.2583	3.3862	4.9068	3.4663	2.1599	1.0884	2.1856	6.6284	7.5313	7.2966	6.0579	4.3552	2.4712		2.5215	7.1595	8.5902	8.2271	6.2168
H16	3.4859	4.2624	2.1848	3.2848	4.0159	3.4701	2.2033	1.0870	5.5997	6.0726	5.4488	4.0510	5.1026	4.3552	2.5215		6.4376	7.1595	6.2168	3.9250
H17	3.2848	2.1848	4.2624	3.4859	4.0510	5.4488	6.0726	5.5997	1.0870	2.2033	3.4701	4.0159	3.9250	6.2168	7.1595	6.4376		2.5215	4.3552	5.1026
H18	4.9068	3.3862	5.2583	3.8780	6.0579	7.2966	7.5313	6.6284	2.1856	1.0884	2.1599	3.4663	6.2168	8.2271	8.5902	7.1595	2.5215		2.4712	4.3552
H19	5.2583	3.8780	4.9068	3.3862	6.6284	7.5313	7.2966	6.0579	3.4663	2.1599	1.0884	2.1856	7.1595	8.5902	8.2271	6.2168	4.3552	2.4712		2.5215
H20	4.2624	3.4859	3.2848	2.1848	5.5997	6.0726	5.4488	4.0510	4.0159	3.4701	2.2033	1.0870	6.4376	7.1595	6.2168	3.9250	5.1026	4.3552	2.5215

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	147.712
C1	C3	C4	90.000	C1	C3	C8	122.288
C1	C5	C6	115.859	C1	C5	H13	123.473
C2	C1	C3	90.000	C2	C1	C5	147.712
C2	C4	C3	90.000	C2	C4	C12	122.288
C2	C9	C10	115.859	C2	C9	H17	123.473
C3	C1	C5	122.288	C3	C4	C12	147.712
C3	C8	C7	115.859	C3	C8	H16	123.473
C4	C2	C9	122.288	C4	C3	C8	147.712
C4	C12	C11	115.859	C4	C12	H20	123.473
C5	C6	C7	121.853	C5	C6	H14	118.924
C6	C5	H13	120.668	C6	C7	C8	121.853
C6	C7	H15	119.223	C7	C6	H14	119.223
C7	C8	H16	120.668	C8	C7	H15	118.924
C9	C10	C11	121.853	C9	C10	H18	118.924
C10	C9	H17	120.668	C10	C11	C12	121.853
C10	C11	H19	119.223	C11	C10	H18	119.223
C11	C12	H20	120.668	C12	C11	H19	118.924

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.119
2	C	0.119
3	C	0.119
4	C	0.119
5	C	-0.302
6	C	-0.166
7	C	-0.166
8	C	-0.302
9	C	-0.302
10	C	-0.166
11	C	-0.166
12	C	-0.302
13	H	0.206
14	H	0.142
15	H	0.142
16	H	0.206
17	H	0.206
18	H	0.142
19	H	0.142
20	H	0.206

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	-75.746	0.000	0.000
y	0.000	-60.770	0.000
z	0.000	0.000	-60.252

Traceless
	x	y	z
x	-15.235	0.000	0.000
y	0.000	7.229	0.000
z	0.000	0.000	8.006

Polar
3z²-r²	16.012
x²-y²	-14.977
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	7.916	0.000	0.000
y	0.000	20.137	0.000
z	0.000	0.000	32.527

<r²> (average value of r²) Å²

<r²>	436.575
(<r²>)^1/2	20.894

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)