CCCBDB calculation results Page

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

Energy calculated at BLYP/TZVP

	hartrees
Energy at 0K	-461.979422
Energy at 298.15K	-461.986796
HF Energy	-461.979422
Nuclear repulsion energy	587.154362

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 BLYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3118	3110	0.00
2	A_g	3103	3095	0.00
3	A_g	1639	1635	0.00
4	A_g	1448	1444	0.00
5	A_g	1391	1388	0.00
6	A_g	1168	1165	0.00
7	A_g	1086	1083	0.00
8	A_g	984	981	0.00
9	A_g	759	757	0.00
10	A_g	388	387	0.00
11	A_u	908	906	0.00
12	A_u	856	853	0.00
13	A_u	741	739	0.00
14	A_u	549	548	0.00
15	A_u	143	142	0.00
16	B_1g	908	906	0.00
17	B_1g	842	840	0.00
18	B_1g	645	644	0.00
19	B_1g	436	435	0.00
20	B_1u	3117	3109	45.48
21	B_1u	3102	3094	12.73
22	B_1u	1564	1561	1.04
23	B_1u	1414	1410	27.22
24	B_1u	1271	1268	18.70
25	B_1u	1159	1156	7.66
26	B_1u	1014	1011	0.08
27	B_1u	960	958	21.89
28	B_1u	614	613	3.65
29	B_2g	876	873	0.00
30	B_2g	725	723	0.00
31	B_2g	414	413	0.00
32	B_2g	305	304	0.00
33	B_2u	3111	3103	55.57
34	B_2u	3092	3084	0.07
35	B_2u	1549	1545	1.60
36	B_2u	1435	1431	4.87
37	B_2u	1257	1254	3.23
38	B_2u	1115	1112	13.14
39	B_2u	1046	1043	0.29
40	B_2u	716	714	0.29
41	B_2u	206	206	0.73
42	B_3g	3110	3102	0.00
43	B_3g	3092	3084	0.00
44	B_3g	1579	1575	0.00
45	B_3g	1438	1434	0.00
46	B_3g	1283	1279	0.00
47	B_3g	1081	1079	0.00
48	B_3g	984	981	0.00
49	B_3g	602	601	0.00
50	B_3g	552	551	0.00
51	B_3u	877	875	8.40
52	B_3u	716	714	136.94
53	B_3u	361	360	2.05
54	B_3u	96	95	2.73

Unscaled Zero Point Vibrational Energy (zpe) 33470.6 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 33386.9 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 BLYP/TZVP

A	B	C
0.09307	0.02218	0.01791

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

Geometric Data calculated at BLYP/TZVP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.716	0.758
C2	0.716	-0.758
C3	-0.716	0.758
C4	-0.716	-0.758
C5	1.451	1.925
C6	0.698	3.136
C7	-0.698	3.136
C8	-1.451	1.925
C9	1.451	-1.925
C10	0.698	-3.136
C11	-0.698	-3.136
C12	-1.451	-1.925
H13	2.540	1.946
H14	1.228	4.088
H15	-1.228	4.088
H16	-2.540	1.946
H17	2.540	-1.946
H18	1.228	-4.088
H19	-1.228	-4.088
H20	-2.540	-1.946

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		1.5160	1.4316	2.0851	1.3790	2.3783	2.7668	2.4609	2.7817	3.8943	4.1430	3.4484	2.1770	3.3695	3.8562	3.4658	3.2619	4.8733	5.2217	4.2323
C2	1.5160		2.0851	1.4316	2.7817	3.8943	4.1430	3.4484	1.3790	2.3783	2.7668	2.4609	3.2619	4.8733	5.2217	4.2323	2.1770	3.3695	3.8562	3.4658
C3	1.4316	2.0851		1.5160	2.4609	2.7668	2.3783	1.3790	3.4484	4.1430	3.8943	2.7817	3.4658	3.8562	3.3695	2.1770	4.2323	5.2217	4.8733	3.2619
C4	2.0851	1.4316	1.5160		3.4484	4.1430	3.8943	2.7817	2.4609	2.7668	2.3783	1.3790	4.2323	5.2217	4.8733	3.2619	3.4658	3.8562	3.3695	2.1770
C5	1.3790	2.7817	2.4609	3.4484		1.4263	2.4670	2.9018	3.8495	5.1167	5.4984	4.8207	1.0893	2.1749	3.4437	3.9909	4.0211	6.0171	6.5829	5.5597
C6	2.3783	3.8943	2.7668	4.1430	1.4263		1.3962	2.4670	5.1167	6.2726	6.4261	5.4984	2.1929	1.0897	2.1489	3.4499	5.4058	7.2440	7.4770	6.0263
C7	2.7668	4.1430	2.3783	3.8943	2.4670	1.3962		1.4263	5.4984	6.4261	6.2726	5.1167	3.4499	2.1489	1.0897	2.1929	6.0263	7.4770	7.2440	5.4058
C8	2.4609	3.4484	1.3790	2.7817	2.9018	2.4670	1.4263		4.8207	5.4984	5.1167	3.8495	3.9909	3.4437	2.1749	1.0893	5.5597	6.5829	6.0171	4.0211
C9	2.7817	1.3790	3.4484	2.4609	3.8495	5.1167	5.4984	4.8207		1.4263	2.4670	2.9018	4.0211	6.0171	6.5829	5.5597	1.0893	2.1749	3.4437	3.9909
C10	3.8943	2.3783	4.1430	2.7668	5.1167	6.2726	6.4261	5.4984	1.4263		1.3962	2.4670	5.4058	7.2440	7.4770	6.0263	2.1929	1.0897	2.1489	3.4499
C11	4.1430	2.7668	3.8943	2.3783	5.4984	6.4261	6.2726	5.1167	2.4670	1.3962		1.4263	6.0263	7.4770	7.2440	5.4058	3.4499	2.1489	1.0897	2.1929
C12	3.4484	2.4609	2.7817	1.3790	4.8207	5.4984	5.1167	3.8495	2.9018	2.4670	1.4263		5.5597	6.5829	6.0171	4.0211	3.9909	3.4437	2.1749	1.0893
H13	2.1770	3.2619	3.4658	4.2323	1.0893	2.1929	3.4499	3.9909	4.0211	5.4058	6.0263	5.5597		2.5118	4.3347	5.0800	3.8922	6.1752	7.1144	6.3996
H14	3.3695	4.8733	3.8562	5.2217	2.1749	1.0897	2.1489	3.4437	6.0171	7.2440	7.4770	6.5829	2.5118		2.4568	4.3347	6.1752	8.1765	8.5377	7.1144
H15	3.8562	5.2217	3.3695	4.8733	3.4437	2.1489	1.0897	2.1749	6.5829	7.4770	7.2440	6.0171	4.3347	2.4568		2.5118	7.1144	8.5377	8.1765	6.1752
H16	3.4658	4.2323	2.1770	3.2619	3.9909	3.4499	2.1929	1.0893	5.5597	6.0263	5.4058	4.0211	5.0800	4.3347	2.5118		6.3996	7.1144	6.1752	3.8922
H17	3.2619	2.1770	4.2323	3.4658	4.0211	5.4058	6.0263	5.5597	1.0893	2.1929	3.4499	3.9909	3.8922	6.1752	7.1144	6.3996		2.5118	4.3347	5.0800
H18	4.8733	3.3695	5.2217	3.8562	6.0171	7.2440	7.4770	6.5829	2.1749	1.0897	2.1489	3.4437	6.1752	8.1765	8.5377	7.1144	2.5118		2.4568	4.3347
H19	5.2217	3.8562	4.8733	3.3695	6.5829	7.4770	7.2440	6.0171	3.4437	2.1489	1.0897	2.1749	7.1144	8.5377	8.1765	6.1752	4.3347	2.4568		2.5118
H20	4.2323	3.4658	3.2619	2.1770	5.5597	6.0263	5.4058	4.0211	3.9909	3.4499	2.1929	1.0893	6.3996	7.1144	6.1752	3.8922	5.0800	4.3347	2.5118

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	147.787
C1	C3	C4	90.000	C1	C3	C8	122.213
C1	C5	C6	115.933	C1	C5	H13	123.334
C2	C1	C3	90.000	C2	C1	C5	147.787
C2	C4	C3	90.000	C2	C4	C12	122.213
C2	C9	C10	115.933	C2	C9	H17	123.334
C3	C1	C5	122.213	C3	C4	C12	147.787
C3	C8	C7	115.933	C3	C8	H16	123.334
C4	C2	C9	122.213	C4	C3	C8	147.787
C4	C12	C11	115.933	C4	C12	H20	123.334
C5	C6	C7	121.854	C5	C6	H14	119.026
C6	C5	H13	120.732	C6	C7	C8	121.854
C6	C7	H15	119.119	C7	C6	H14	119.119
C7	C8	H16	120.732	C8	C7	H15	119.026
C9	C10	C11	121.854	C9	C10	H18	119.026
C10	C9	H17	120.732	C10	C11	C12	121.854
C10	C11	H19	119.119	C11	C10	H18	119.119
C11	C12	H20	120.732	C12	C11	H19	119.026

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.027
2	C	-0.027
3	C	-0.027
4	C	-0.027
5	C	-0.087
6	C	-0.085
7	C	-0.085
8	C	-0.087
9	C	-0.087
10	C	-0.085
11	C	-0.085
12	C	-0.087
13	H	0.102
14	H	0.097
15	H	0.097
16	H	0.102
17	H	0.102
18	H	0.097
19	H	0.097
20	H	0.102

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	-75.550	0.000	0.000
y	0.000	-61.982	0.000
z	0.000	0.000	-61.806

Traceless
	x	y	z
x	-13.657	0.000	0.000
y	0.000	6.696	0.000
z	0.000	0.000	6.960

Polar
3z²-r²	13.921
x²-y²	-13.569
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	9.884	0.000	0.000
y	0.000	20.713	0.000
z	0.000	0.000	34.384

<r²> (average value of r²) Å²

<r²>	568.637
(<r²>)^1/2	23.846

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: BLYP/TZVP

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: BLYP/TZVP

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)