Theoretical spectral database of polycyclic aromatic hydrocarbons

Acenaphthene (C12H10)

General Molecule Info

Charge: -1

Inchi:1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2/q-1

Electronic States

Energy
(eV)
-463.315056

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.865077

Ionisation Energies

theoretic adiabatic ionisation energy -0.742134 eV Charge: 2; Multiplicity: 3

Energy
(eV)
-463.311181

Description
D0

Multiplicity
2

Is Minimum
no

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.825449

Energy
(eV)
-462.679052

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.826711

Ionisation Energies

theoretic adiabatic ionisation energy -0.681188 eV Charge: 2; Multiplicity: 1
theoretic adiabatic ionisation energy 0.036790 eV Charge: 0; Multiplicity: 1
theoretic adiabatic ionisation energy -0.227188 eV Charge: 1; Multiplicity: 2

Energy
(eV)
-462.679047

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Rotational Constants

a
(cm-1)
0.046938 b
(cm-1)
0.038815 c
(cm-1)
0.021414

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.826744

Vibration Analisys

Harmonic: link
Anharmonic: None

Ionisation Energies

theoretic adiabatic ionisation energy -0.712327 eV Charge: 2; Multiplicity: 3
theoretic adiabatic ionisation energy -0.227189 eV Charge: 1; Multiplicity: 2

Charge: 0

Inchi:1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2

Electronic States

Energy
(eV)
-463.329474

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.380687

Ionisation Energies

theoretic vertical ionisation energy -0.741109 eV Charge: 2; Multiplicity: 1
theoretic adiabatic ionisation energy -0.270711 eV Charge: 1; Multiplicity: 2

Energy
(eV)
-462.715848

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Rotational Constants

a
(cm-1)
0.046918 b
(cm-1)
0.039732 c
(cm-1)
0.021686

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.330480

Vibration Analisys

Harmonic: link
Anharmonic: None

Energy
(eV)
-462.715843

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.330642

Ionisation Energies

theoretic adiabatic ionisation energy -0.717978 eV Charge: 2; Multiplicity: 1
theoretic adiabatic electron affinity -0.036790 eV Charge: -1; Multiplicity: 2
theoretic adiabatic ionisation energy -0.263979 eV Charge: 1; Multiplicity: 2

Charge: 1

Inchi:1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2/q+1

Electronic States

Energy
(eV)
-463.058763

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.001171

Ionisation Energies

theoretic adiabatic electron affinity 0.270711 eV Charge: 0; Multiplicity: 1

Energy
(eV)
-463.055169

Description
D0

Multiplicity
2

Is Minimum
no

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
-0.034140

Energy
(eV)
-462.451864

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
-0.019785

Ionisation Energies

theoretic adiabatic ionisation energy -0.454000 eV Charge: 2; Multiplicity: 1
theoretic adiabatic electron affinity 0.263979 eV Charge: 0; Multiplicity: 1
theoretic adiabatic electron affinity 0.227188 eV Charge: -1; Multiplicity: 2

Energy
(eV)
-462.451859

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Rotational Constants

a
(cm-1)
0.047271 b
(cm-1)
0.039419 c
(cm-1)
0.021666

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
-0.019750

Vibration Analisys

Harmonic: link
Anharmonic: None

Ionisation Energies

theoretic adiabatic ionisation energy -0.485139 eV Charge: 2; Multiplicity: 3
theoretic adiabatic electron affinity 0.227189 eV Charge: -1; Multiplicity: 2

Charge: 2

Inchi:1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2/q+2

Electronic States

Energy
(eV)
-462.602517

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
-0.209803

Energy
(eV)
-462.598886

Description
S0

Multiplicity
1

Is Minimum
no

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
-0.264335

Energy
(eV)
-462.588365

Description
S0

Multiplicity
1

Is Minimum
no

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
-0.263852

Energy
(eV)
-461.997871

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Rotational Constants

a
(cm-1)
0.047497 b
(cm-1)
0.038943 c
(cm-1)
0.021565

Dipole Moments

mu_x
(Debye)
0.000018 mu_y
(Debye)
0.000000 mu_z
(Debye)
-0.197785

Vibration Analisys

Harmonic: link
Anharmonic: None

Energy
(eV)
-461.997865

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
-0.197815

Ionisation Energies

theoretic adiabatic electron affinity 0.717978 eV Charge: 0; Multiplicity: 1
theoretic adiabatic electron affinity 0.681188 eV Charge: -1; Multiplicity: 2
theoretic adiabatic electron affinity 0.454000 eV Charge: 1; Multiplicity: 2

Energy
(eV)
-462.572923

Description
T1

Multiplicity
3

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
-0.404670

Ionisation Energies

theoretic adiabatic electron affinity 0.742134 eV Charge: -1; Multiplicity: 2

Energy
(eV)
-462.568268

Description
T1

Multiplicity
3

Is Minimum
no

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.456234

Energy
(eV)
-462.568032

Description
T1

Multiplicity
3

Is Minimum
no

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
-0.485863

Energy
(eV)
-461.966720

Description
T1

Multiplicity
3

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
-0.404218

Ionisation Energies

theoretic adiabatic electron affinity 0.485139 eV Charge: 1; Multiplicity: 2
theoretic adiabatic electron affinity 0.712327 eV Charge: -1; Multiplicity: 2

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