Theoretical spectral database of polycyclic aromatic hydrocarbons

Acenaphthylene (C12H8)

General Molecule Info

Charge: -1

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

Electronic States

Energy
(eV)
-462.130093

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)
0.294674

Ionisation Energies

theoretic adiabatic ionisation energy -0.777451 eV Charge: 2; Multiplicity: 3

Energy
(eV)
-462.125022

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)
0.286231

Energy
(eV)
-461.494146

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)
0.292561

Ionisation Energies

theoretic adiabatic ionisation energy -0.748803 eV Charge: 2; Multiplicity: 3
theoretic adiabatic ionisation energy -0.280475 eV Charge: 1; Multiplicity: 2

Energy
(eV)
-461.494133

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)
0.050608 b
(cm-1)
0.039945 c
(cm-1)
0.022324

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.292474

Vibration Analisys

Harmonic: link
Anharmonic: None

Charge: 0

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

Electronic States

Energy
(eV)
-462.104038

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)
0.144290

Ionisation Energies

theoretic adiabatic ionisation energy -0.281625 eV Charge: 1; Multiplicity: 2

Energy
(eV)
-461.488111

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)
0.147463

Energy
(eV)
-461.488109

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group

Symmetry Elements
S0

Rotational Constants

a
(cm-1)
0.050361 b
(cm-1)
0.040650 c
(cm-1)
0.022494

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.147229

Vibration Analisys

Harmonic: link
Anharmonic: None

Ionisation Energies

theoretic adiabatic ionisation energy -0.743095 eV Charge: 2; Multiplicity: 1
theoretic adiabatic ionisation energy -0.274452 eV Charge: 1; Multiplicity: 2

Charge: 1

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

Electronic States

Energy
(eV)
-461.822413

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)
-0.362116

Ionisation Energies

theoretic adiabatic electron affinity 0.281625 eV Charge: 0; Multiplicity: 1

Energy
(eV)
-461.815181

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)
-0.492338

Energy
(eV)
-461.213670

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)
-0.365346

Ionisation Energies

theoretic adiabatic ionisation energy -0.468328 eV Charge: 2; Multiplicity: 3
theoretic adiabatic electron affinity 0.280475 eV Charge: -1; Multiplicity: 2

Energy
(eV)
-461.213657

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)
0.051394 b
(cm-1)
0.039813 c
(cm-1)
0.022434

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
-0.365224

Vibration Analisys

Harmonic: link
Anharmonic: None

Ionisation Energies

theoretic adiabatic ionisation energy -0.468643 eV Charge: 2; Multiplicity: 1
theoretic adiabatic electron affinity 0.274452 eV Charge: 0; Multiplicity: 1

Charge: 2

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

Electronic States

Energy
(eV)
-461.351511

Description
S1

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)
-0.535727

Energy
(eV)
-461.342291

Description
S1

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)
0.745372

Energy
(eV)
-461.320590

Description
S1

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)
-0.801833

Energy
(eV)
-460.745017

Description
S1

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)
0.052263 b
(cm-1)
0.038463 c
(cm-1)
0.022157

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.657293

Vibration Analisys

Harmonic: link
Anharmonic: None

Energy
(eV)
-460.745014

Description
S1

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)
-0.560079

Ionisation Energies

theoretic adiabatic electron affinity 0.468643 eV Charge: 1; Multiplicity: 2
theoretic adiabatic electron affinity 0.743095 eV Charge: 0; Multiplicity: 1

Energy
(eV)
-461.352641

Description
T0

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)
0.003485

Ionisation Energies

theoretic adiabatic electron affinity 0.777451 eV Charge: -1; Multiplicity: 2

Energy
(eV)
-461.348945

Description
T0

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)
0.118988

Energy
(eV)
-461.344731

Description
T0

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)
-0.139367

Energy
(eV)
-460.745343

Description
T0

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)
0.003884

Ionisation Energies

theoretic adiabatic electron affinity 0.468328 eV Charge: 1; Multiplicity: 2
theoretic adiabatic electron affinity 0.748803 eV Charge: -1; Multiplicity: 2

Energy
(eV)
-460.745329

Description
T0

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)

Rotational Constants

a
(cm-1)
0.050952 b
(cm-1)
0.039354 c
(cm-1)
0.022204

Dipole Moments

mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.101171

Vibration Analisys

Harmonic: link
Anharmonic: None

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