CCCBDB calculation results Page

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

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-459.014587
Energy at 298.15K	-459.023039
HF Energy	-459.014587
Nuclear repulsion energy	594.114632

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3390	3046	0.00
2	A_g	3372	3030	0.00
3	A_g	1854	1666	0.00
4	A_g	1613	1449	0.00
5	A_g	1554	1396	0.00
6	A_g	1282	1152	0.00
7	A_g	1202	1080	0.00
8	A_g	1067	959	0.00
9	A_g	839	753	0.00
10	A_g	428	384	0.00
11	A_u	1106	994	0.00
12	A_u	1011	909	0.00
13	A_u	889	799	0.00
14	A_u	640	575	0.00
15	A_u	163	147	0.00
16	B_1g	1106	994	0.00
17	B_1g	996	895	0.00
18	B_1g	782	703	0.00
19	B_1g	508	456	0.00
20	B_1u	3389	3045	64.34
21	B_1u	3371	3029	29.48
22	B_1u	1802	1619	0.25
23	B_1u	1599	1437	59.93
24	B_1u	1340	1204	14.76
25	B_1u	1220	1096	38.96
26	B_1u	1138	1022	0.78
27	B_1u	1009	907	59.74
28	B_1u	674	606	3.98
29	B_2g	1052	945	0.00
30	B_2g	850	764	0.00
31	B_2g	470	422	0.00
32	B_2g	356	319	0.00
33	B_2u	3384	3040	69.38
34	B_2u	3357	3016	1.48
35	B_2u	1811	1627	1.09
36	B_2u	1610	1447	11.59
37	B_2u	1411	1268	0.88
38	B_2u	1236	1110	9.51
39	B_2u	1154	1037	0.63
40	B_2u	792	711	0.80
41	B_2u	231	208	0.69
42	B_3g	3383	3040	0.00
43	B_3g	3356	3016	0.00
44	B_3g	1812	1628	0.00
45	B_3g	1614	1450	0.00
46	B_3g	1433	1288	0.00
47	B_3g	1190	1070	0.00
48	B_3g	1081	971	0.00
49	B_3g	658	592	0.00
50	B_3g	616	553	0.00
51	B_3u	1043	937	8.79
52	B_3u	836	751	141.15
53	B_3u	417	375	2.40
54	B_3u	117	105	2.71

Unscaled Zero Point Vibrational Energy (zpe) 37305.5 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 33519.0 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 HF/6-31G*

A	B	C
0.09543	0.02269	0.01833

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

Geometric Data calculated at HF/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.707	0.754
C2	0.707	-0.754
C3	-0.707	0.754
C4	-0.707	-0.754
C5	1.434	1.899
C6	0.686	3.103
C7	-0.686	3.103
C8	-1.434	1.899
C9	1.434	-1.899
C10	0.686	-3.103
C11	-0.686	-3.103
C12	-1.434	-1.899
H13	2.509	1.920
H14	1.210	4.042
H15	-1.210	4.042
H16	-2.509	1.920
H17	2.509	-1.920
H18	1.210	-4.042
H19	-1.210	-4.042
H20	-2.509	-1.920

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		1.5073	1.4136	2.0664	1.3569	2.3490	2.7310	2.4283	2.7506	3.8562	4.1002	3.4090	2.1465	3.3265	3.8062	3.4207	3.2240	4.8218	5.1645	4.1819
C2	1.5073		2.0664	1.4136	2.7506	3.8562	4.1002	3.4090	1.3569	2.3490	2.7310	2.4283	3.2240	4.8218	5.1645	4.1819	2.1465	3.3265	3.8062	3.4207
C3	1.4136	2.0664		1.5073	2.4283	2.7310	2.3490	1.3569	3.4090	4.1002	3.8562	2.7506	3.4207	3.8062	3.3265	2.1465	4.1819	5.1645	4.8218	3.2240
C4	2.0664	1.4136	1.5073		3.4090	4.1002	3.8562	2.7506	2.4283	2.7310	2.3490	1.3569	4.1819	5.1645	4.8218	3.2240	3.4207	3.8062	3.3265	2.1465
C5	1.3569	2.7506	2.4283	3.4090		1.4171	2.4387	2.8689	3.7979	5.0571	5.4326	4.7597	1.0749	2.1546	3.4040	3.9436	3.9668	5.9450	6.5029	5.4893
C6	2.3490	3.8562	2.7310	4.1002	1.4171		1.3730	2.4387	5.0571	6.2051	6.3552	5.4326	2.1729	1.0755	2.1167	3.4076	5.3426	7.1635	7.3919	5.9526
C7	2.7310	4.1002	2.3490	3.8562	2.4387	1.3730		1.4171	5.4326	6.3552	6.2051	5.0571	3.4076	2.1167	1.0755	2.1729	5.9526	7.3919	7.1635	5.3426
C8	2.4283	3.4090	1.3569	2.7506	2.8689	2.4387	1.4171		4.7597	5.4326	5.0571	3.7979	3.9436	3.4040	2.1546	1.0749	5.4893	6.5029	5.9450	3.9668
C9	2.7506	1.3569	3.4090	2.4283	3.7979	5.0571	5.4326	4.7597		1.4171	2.4387	2.8689	3.9668	5.9450	6.5029	5.4893	1.0749	2.1546	3.4040	3.9436
C10	3.8562	2.3490	4.1002	2.7310	5.0571	6.2051	6.3552	5.4326	1.4171		1.3730	2.4387	5.3426	7.1635	7.3919	5.9526	2.1729	1.0755	2.1167	3.4076
C11	4.1002	2.7310	3.8562	2.3490	5.4326	6.3552	6.2051	5.0571	2.4387	1.3730		1.4171	5.9526	7.3919	7.1635	5.3426	3.4076	2.1167	1.0755	2.1729
C12	3.4090	2.4283	2.7506	1.3569	4.7597	5.4326	5.0571	3.7979	2.8689	2.4387	1.4171		5.4893	6.5029	5.9450	3.9668	3.9436	3.4040	2.1546	1.0749
H13	2.1465	3.2240	3.4207	4.1819	1.0749	2.1729	3.4076	3.9436	3.9668	5.3426	5.9526	5.4893		2.4882	4.2824	5.0183	3.8390	6.1012	7.0265	6.3183
H14	3.3265	4.8218	3.8062	5.1645	2.1546	1.0755	2.1167	3.4040	5.9450	7.1635	7.3919	6.5029	2.4882		2.4207	4.2824	6.1012	8.0836	8.4383	7.0265
H15	3.8062	5.1645	3.3265	4.8218	3.4040	2.1167	1.0755	2.1546	6.5029	7.3919	7.1635	5.9450	4.2824	2.4207		2.4882	7.0265	8.4383	8.0836	6.1012
H16	3.4207	4.1819	2.1465	3.2240	3.9436	3.4076	2.1729	1.0749	5.4893	5.9526	5.3426	3.9668	5.0183	4.2824	2.4882		6.3183	7.0265	6.1012	3.8390
H17	3.2240	2.1465	4.1819	3.4207	3.9668	5.3426	5.9526	5.4893	1.0749	2.1729	3.4076	3.9436	3.8390	6.1012	7.0265	6.3183		2.4882	4.2824	5.0183
H18	4.8218	3.3265	5.1645	3.8062	5.9450	7.1635	7.3919	6.5029	2.1546	1.0755	2.1167	3.4040	6.1012	8.0836	8.4383	7.0265	2.4882		2.4207	4.2824
H19	5.1645	3.8062	4.8218	3.3265	6.5029	7.3919	7.1635	5.9450	3.4040	2.1167	1.0755	2.1546	7.0265	8.4383	8.0836	6.1012	4.2824	2.4207		2.4882
H20	4.1819	3.4207	3.2240	2.1465	5.4893	5.9526	5.3426	3.9668	3.9436	3.4076	2.1729	1.0749	6.3183	7.0265	6.1012	3.8390	5.0183	4.2824	2.4882

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	147.570
C1	C3	C4	90.000	C1	C3	C8	122.430
C1	C5	C6	115.711	C1	C5	H13	123.527
C2	C1	C3	90.000	C2	C1	C5	147.570
C2	C4	C3	90.000	C2	C4	C12	122.430
C2	C9	C10	115.711	C2	C9	H17	123.527
C3	C1	C5	122.430	C3	C4	C12	147.570
C3	C8	C7	115.711	C3	C8	H16	123.527
C4	C2	C9	122.430	C4	C3	C8	147.570
C4	C12	C11	115.711	C4	C12	H20	123.527
C5	C6	C7	121.858	C5	C6	H14	118.992
C6	C5	H13	120.762	C6	C7	C8	121.858
C6	C7	H15	119.149	C7	C6	H14	119.149
C7	C8	H16	120.762	C8	C7	H15	118.992
C9	C10	C11	121.858	C9	C10	H18	118.992
C10	C9	H17	120.762	C10	C11	C12	121.858
C10	C11	H19	119.149	C11	C10	H18	119.149
C11	C12	H20	120.762	C12	C11	H19	118.992

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.026
2	C	0.026
3	C	0.026
4	C	0.026
5	C	-0.237
6	C	-0.205
7	C	-0.205
8	C	-0.237
9	C	-0.237
10	C	-0.205
11	C	-0.205
12	C	-0.237
13	H	0.215
14	H	0.201
15	H	0.201
16	H	0.215
17	H	0.215
18	H	0.201
19	H	0.201
20	H	0.215

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	-75.208	0.000	0.000
y	0.000	-59.770	0.000
z	0.000	0.000	-59.638

Traceless
	x	y	z
x	-15.504	0.000	0.000
y	0.000	7.653	0.000
z	0.000	0.000	7.851

Polar
3z²-r²	15.702
x²-y²	-15.438
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	5.673	0.000	0.000
y	0.000	17.867	0.000
z	0.000	0.000	27.579

<r²> (average value of r²) Å²

<r²>	555.520
(<r²>)^1/2	23.569

All results from a given calculation for C₁₂H₈ (biphenylene)

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

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)