Theoretical spectral database of polycyclic aromatic hydrocarbons

Biphenylene (C12H8)

General Molecule Info

Charge: -1

Inchi:1S/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H/q-1

Electronic States

Energy
(eV)
-462.053250

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Ionisation Energies

theoretic adiabatic ionisation energy -0.756976 eV Charge: 2; Multiplicity: 3

Energy
(eV)
-462.046669

Description
D0

Multiplicity
2

Is Minimum
no

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Energy
(eV)
-461.411092

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Ionisation Energies

theoretic adiabatic ionisation energy 0.016210 eV Charge: 0; Multiplicity: 1
theoretic adiabatic ionisation energy -0.686465 eV Charge: 2; Multiplicity: 1
theoretic adiabatic ionisation energy -0.243205 eV Charge: 1; Multiplicity: 2

Energy
(eV)
-461.411091

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Rotational Constants

a
(cm-1)
0.092185 b
(cm-1)
0.022321 c
(cm-1)
0.017970

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Vibration Analisys

Harmonic: link
Anharmonic: None

Ionisation Energies

theoretic adiabatic ionisation energy -0.243206 eV Charge: 1; Multiplicity: 2
theoretic adiabatic ionisation energy -0.728180 eV Charge: 2; Multiplicity: 3

Charge: 0

Inchi:1S/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H

Electronic States

Energy
(eV)
-462.047807

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Ionisation Energies

theoretic adiabatic ionisation energy -0.265371 eV Charge: 1; Multiplicity: 2
theoretic vertical ionisation energy -0.732886 eV Charge: 2; Multiplicity: 1

Energy
(eV)
-461.427301

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Ionisation Energies

theoretic adiabatic ionisation energy -0.702675 eV Charge: 2; Multiplicity: 1
theoretic adiabatic electron affinity -0.016210 eV Charge: -1; Multiplicity: 2
theoretic adiabatic ionisation energy -0.259415 eV Charge: 1; Multiplicity: 2

Energy
(eV)
-461.427300

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Rotational Constants

a
(cm-1)
0.093882 b
(cm-1)
0.022319 c
(cm-1)
0.018032

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Vibration Analisys

Harmonic: link
Anharmonic: None

Charge: 1

Inchi:1S/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H/q+1

Electronic States

Energy
(eV)
-461.782436

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Ionisation Energies

theoretic adiabatic electron affinity 0.265371 eV Charge: 0; Multiplicity: 1

Energy
(eV)
-461.776962

Description
D0

Multiplicity
2

Is Minimum
no

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Energy
(eV)
-461.167887

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Ionisation Energies

theoretic adiabatic electron affinity 0.259415 eV Charge: 0; Multiplicity: 1
theoretic adiabatic ionisation energy -0.443260 eV Charge: 2; Multiplicity: 1
theoretic adiabatic electron affinity 0.243205 eV Charge: -1; Multiplicity: 2

Energy
(eV)
-461.167885

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Rotational Constants

a
(cm-1)
0.090976 b
(cm-1)
0.022843 c
(cm-1)
0.018258

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Vibration Analisys

Harmonic: link
Anharmonic: None

Ionisation Energies

theoretic adiabatic electron affinity 0.243206 eV Charge: -1; Multiplicity: 2
theoretic adiabatic ionisation energy -0.484974 eV Charge: 2; Multiplicity: 3

Charge: 2

Inchi:1S/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H/q+2

Electronic States

Energy
(eV)
-461.338121

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Energy
(eV)
-461.331714

Description
S0

Multiplicity
1

Is Minimum
no

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Energy
(eV)
-461.314921

Description
S0

Multiplicity
1

Is Minimum
no

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Energy
(eV)
-460.724626

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Ionisation Energies

theoretic adiabatic electron affinity 0.702675 eV Charge: 0; Multiplicity: 1
theoretic adiabatic electron affinity 0.686465 eV Charge: -1; Multiplicity: 2
theoretic adiabatic electron affinity 0.443260 eV Charge: 1; Multiplicity: 2

Energy
(eV)
-460.724623

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Rotational Constants

a
(cm-1)
0.087495 b
(cm-1)
0.023284 c
(cm-1)
0.018390

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Vibration Analisys

Harmonic: link
Anharmonic: None

Energy
(eV)
-461.296273

Description
T1

Multiplicity
3

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Ionisation Energies

theoretic adiabatic electron affinity 0.756976 eV Charge: -1; Multiplicity: 2

Energy
(eV)
-461.293195

Description
T1

Multiplicity
3

Is Minimum
no

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Energy
(eV)
-461.290493

Description
T1

Multiplicity
3

Is Minimum
no

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Energy
(eV)
-460.682911

Description
T1

Multiplicity
3

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000

Ionisation Energies

theoretic adiabatic electron affinity 0.728180 eV Charge: -1; Multiplicity: 2
theoretic adiabatic electron affinity 0.484974 eV Charge: 1; Multiplicity: 2

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