CCCBDB calculation results Page

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

Energy calculated at PBEPBE/STO-3G

	hartrees
Energy at 0K	-455.826458
Energy at 298.15K	-455.833326
HF Energy	-455.826458
Nuclear repulsion energy	581.185045

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 PBEPBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3408	3113	0.00
2	A_g	3394	3101	0.00
3	A_g	1792	1637	0.00
4	A_g	1560	1425	0.00
5	A_g	1482	1354	0.00
6	A_g	1229	1123	0.00
7	A_g	1169	1068	0.00
8	A_g	1044	954	0.00
9	A_g	789	721	0.00
10	A_g	404	369	0.00
11	A_u	1003	916	0.00
12	A_u	902	824	0.00
13	A_u	800	731	0.00
14	A_u	587	536	0.00
15	A_u	149	137	0.00
16	B_1g	1003	916	0.00
17	B_1g	893	816	0.00
18	B_1g	719	657	0.00
19	B_1g	453	414	0.00
20	B_1u	3407	3113	22.86
21	B_1u	3394	3101	0.42
22	B_1u	1695	1548	0.50
23	B_1u	1512	1382	49.50
24	B_1u	1336	1221	21.54
25	B_1u	1222	1117	7.07
26	B_1u	1079	986	0.23
27	B_1u	1025	937	0.45
28	B_1u	629	575	3.56
29	B_2g	949	867	0.00
30	B_2g	771	704	0.00
31	B_2g	425	388	0.00
32	B_2g	321	293	0.00
33	B_2u	3402	3108	22.58
34	B_2u	3382	3090	0.52
35	B_2u	1685	1539	0.01
36	B_2u	1538	1405	17.50
37	B_2u	1334	1219	1.43
38	B_2u	1178	1076	5.42
39	B_2u	1095	1000	5.30
40	B_2u	747	683	0.03
41	B_2u	215	196	0.24
42	B_3g	3401	3107	0.00
43	B_3g	3381	3089	0.00
44	B_3g	1689	1543	0.00
45	B_3g	1537	1404	0.00
46	B_3g	1341	1225	0.00
47	B_3g	1147	1048	0.00
48	B_3g	1011	924	0.00
49	B_3g	616	563	0.00
50	B_3g	583	532	0.00
51	B_3u	945	864	4.47
52	B_3u	758	692	59.99
53	B_3u	376	344	1.05
54	B_3u	103	94	1.39

Unscaled Zero Point Vibrational Energy (zpe) 36003.3 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 32892.6 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 PBEPBE/STO-3G

A	B	C
0.09097	0.02176	0.01756

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.724	0.767
C2	0.724	-0.767
C3	-0.724	0.767
C4	-0.724	-0.767
C5	1.468	1.945
C6	0.704	3.164
C7	-0.704	3.164
C8	-1.468	1.945
C9	1.468	-1.945
C10	0.704	-3.164
C11	-0.704	-3.164
C12	-1.468	-1.945
H13	2.572	1.970
H14	1.241	4.129
H15	-1.241	4.129
H16	-2.572	1.970
H17	2.572	-1.970
H18	1.241	-4.129
H19	-1.241	-4.129
H20	-2.572	-1.970

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		1.5336	1.4489	2.1098	1.3932	2.3973	2.7906	2.4890	2.8118	3.9310	4.1824	3.4872	2.2045	3.4019	3.8947	3.5089	3.3018	4.9233	5.2759	4.2842
C2	1.5336		2.1098	1.4489	2.8118	3.9310	4.1824	3.4872	1.3932	2.3973	2.7906	2.4890	3.3018	4.9233	5.2759	4.2842	2.2045	3.4019	3.8947	3.5089
C3	1.4489	2.1098		1.5336	2.4890	2.7906	2.3973	1.3932	3.4872	4.1824	3.9310	2.8118	3.5089	3.8947	3.4019	2.2045	4.2842	5.2759	4.9233	3.3018
C4	2.1098	1.4489	1.5336		3.4872	4.1824	3.9310	2.8118	2.4890	2.7906	2.3973	1.3932	4.2842	5.2759	4.9233	3.3018	3.5089	3.8947	3.4019	2.2045
C5	1.3932	2.8118	2.4890	3.4872		1.4388	2.4908	2.9362	3.8898	5.1658	5.5515	4.8736	1.1040	2.1962	3.4800	4.0400	4.0673	6.0784	6.6509	5.6254
C6	2.3973	3.9310	2.7906	4.1824	1.4388		1.4079	2.4908	5.1658	6.3282	6.4829	5.5515	2.2170	1.1045	2.1713	3.4867	5.4631	7.3131	7.5482	6.0900
C7	2.7906	4.1824	2.3973	3.9310	2.4908	1.4079		1.4388	5.5515	6.4829	6.3282	5.1658	3.4867	2.1713	1.1045	2.2170	6.0900	7.5482	7.3131	5.4631
C8	2.4890	3.4872	1.3932	2.8118	2.9362	2.4908	1.4388		4.8736	5.5515	5.1658	3.8898	4.0400	3.4800	2.1962	1.1040	5.6254	6.6509	6.0784	4.0673
C9	2.8118	1.3932	3.4872	2.4890	3.8898	5.1658	5.5515	4.8736		1.4388	2.4908	2.9362	4.0673	6.0784	6.6509	5.6254	1.1040	2.1962	3.4800	4.0400
C10	3.9310	2.3973	4.1824	2.7906	5.1658	6.3282	6.4829	5.5515	1.4388		1.4079	2.4908	5.4631	7.3131	7.5482	6.0900	2.2170	1.1045	2.1713	3.4867
C11	4.1824	2.7906	3.9310	2.3973	5.5515	6.4829	6.3282	5.1658	2.4908	1.4079		1.4388	6.0900	7.5482	7.3131	5.4631	3.4867	2.1713	1.1045	2.2170
C12	3.4872	2.4890	2.8118	1.3932	4.8736	5.5515	5.1658	3.8898	2.9362	2.4908	1.4388		5.6254	6.6509	6.0784	4.0673	4.0400	3.4800	2.1962	1.1040
H13	2.2045	3.3018	3.5089	4.2842	1.1040	2.2170	3.4867	4.0400	4.0673	5.4631	6.0900	5.6254		2.5366	4.3819	5.1436	3.9396	6.2426	7.1928	6.4790
H14	3.4019	4.9233	3.8947	5.2759	2.1962	1.1045	2.1713	3.4800	6.0784	7.3131	7.5482	6.6509	2.5366		2.4820	4.3819	6.2426	8.2586	8.6235	7.1928
H15	3.8947	5.2759	3.4019	4.9233	3.4800	2.1713	1.1045	2.1962	6.6509	7.5482	7.3131	6.0784	4.3819	2.4820		2.5366	7.1928	8.6235	8.2586	6.2426
H16	3.5089	4.2842	2.2045	3.3018	4.0400	3.4867	2.2170	1.1040	5.6254	6.0900	5.4631	4.0673	5.1436	4.3819	2.5366		6.4790	7.1928	6.2426	3.9396
H17	3.3018	2.2045	4.2842	3.5089	4.0673	5.4631	6.0900	5.6254	1.1040	2.2170	3.4867	4.0400	3.9396	6.2426	7.1928	6.4790		2.5366	4.3819	5.1436
H18	4.9233	3.4019	5.2759	3.8947	6.0784	7.3131	7.5482	6.6509	2.1962	1.1045	2.1713	3.4800	6.2426	8.2586	8.6235	7.1928	2.5366		2.4820	4.3819
H19	5.2759	3.8947	4.9233	3.4019	6.6509	7.5482	7.3131	6.0784	3.4800	2.1713	1.1045	2.1962	7.1928	8.6235	8.2586	6.2426	4.3819	2.4820		2.5366
H20	4.2842	3.5089	3.3018	2.2045	5.6254	6.0900	5.4631	4.0673	4.0400	3.4867	2.2170	1.1040	6.4790	7.1928	6.2426	3.9396	5.1436	4.3819	2.5366

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	147.738
C1	C3	C4	90.000	C1	C3	C8	122.262
C1	C5	C6	115.661	C1	C5	H13	123.555
C2	C1	C3	90.000	C2	C1	C5	147.738
C2	C4	C3	90.000	C2	C4	C12	122.262
C2	C9	C10	115.661	C2	C9	H17	123.555
C3	C1	C5	122.262	C3	C4	C12	147.738
C3	C8	C7	115.661	C3	C8	H16	123.555
C4	C2	C9	122.262	C4	C3	C8	147.738
C4	C12	C11	115.661	C4	C12	H20	123.555
C5	C6	C7	122.077	C5	C6	H14	118.832
C6	C5	H13	120.784	C6	C7	C8	122.077
C6	C7	H15	119.091	C7	C6	H14	119.091
C7	C8	H16	120.784	C8	C7	H15	118.832
C9	C10	C11	122.077	C9	C10	H18	118.832
C10	C9	H17	120.784	C10	C11	C12	122.077
C10	C11	H19	119.091	C11	C10	H18	119.091
C11	C12	H20	120.784	C12	C11	H19	118.832

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.002
2	C	-0.002
3	C	-0.002
4	C	-0.002
5	C	-0.094
6	C	-0.081
7	C	-0.081
8	C	-0.094
9	C	-0.094
10	C	-0.081
11	C	-0.081
12	C	-0.094
13	H	0.091
14	H	0.086
15	H	0.086
16	H	0.091
17	H	0.091
18	H	0.086
19	H	0.086
20	H	0.091

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	-66.914	0.000	0.000
y	0.000	-57.461	0.000
z	0.000	0.000	-56.020

Traceless
	x	y	z
x	-10.173	0.000	0.000
y	0.000	4.006	0.000
z	0.000	0.000	6.167

Polar
3z²-r²	12.335
x²-y²	-9.453
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	1.976	0.000	0.000
y	0.000	12.896	0.000
z	0.000	0.000	23.290

<r²> (average value of r²) Å²

<r²>	575.283
(<r²>)^1/2	23.985

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: PBEPBE/STO-3G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C12H8 (biphenylene)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)