Theoretical spectral database of polycyclic aromatic hydrocarbons

Bisanthene (C28H14)

General Molecule Info

Charge: -1

Inchi:1S/C28H14/c1-5-15-13-16-6-3-11-21-22-12-4-8-18-14-17-7-2-10-20-19(9-1)23(15)27(25(16)21)28(24(17)20)26(18)22/h1-14H/q-1

Electronic States

Energy
(eV)
-1075.592424

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 -0.669713 eV Charge: 2; Multiplicity: 3

Energy
(eV)
-1075.590411

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)
-1074.153874

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 -0.595224 eV Charge: 2; Multiplicity: 1
theoretic adiabatic ionisation energy -0.252262 eV Charge: 1; Multiplicity: 2
theoretic adiabatic ionisation energy -0.045910 eV Charge: 0; Multiplicity: 1

Charge: 0

Inchi:1S/C28H14/c1-5-15-13-16-6-3-11-21-22-12-4-8-18-14-17-7-2-10-20-19(9-1)23(15)27(25(16)21)28(24(17)20)26(18)22/h1-14H

Electronic States

Energy
(eV)
-1075.530456

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 -0.215054 eV Charge: 1; Multiplicity: 2
theoretic vertical ionisation energy -0.568927 eV Charge: 2; Multiplicity: 1

Energy
(eV)
-1074.107964

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 -0.549314 eV Charge: 2; Multiplicity: 1
theoretic adiabatic ionisation energy -0.206352 eV Charge: 1; Multiplicity: 2
theoretic adiabatic electron affinity 0.045910 eV Charge: -1; Multiplicity: 2

Energy
(eV)
-1074.107959

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)
0.007886 b
(cm-1)
0.007638 c
(cm-1)
0.003880

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/C28H14/c1-5-15-13-16-6-3-11-21-22-12-4-8-18-14-17-7-2-10-20-19(9-1)23(15)27(25(16)21)28(24(17)20)26(18)22/h1-14H/q+1

Electronic States

Energy
(eV)
-1075.315402

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 0.215054 eV Charge: 0; Multiplicity: 1

Energy
(eV)
-1075.313702

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)
-1073.901613

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)
0.007928 b
(cm-1)
0.007628 c
(cm-1)
0.003887

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 -0.388224 eV Charge: 2; Multiplicity: 3

Energy
(eV)
-1073.901612

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 -0.342962 eV Charge: 2; Multiplicity: 1
theoretic adiabatic electron affinity 0.206352 eV Charge: 0; Multiplicity: 1
theoretic adiabatic electron affinity 0.252262 eV Charge: -1; Multiplicity: 2

Charge: 2

Inchi:1S/C28H14/c1-5-15-13-16-6-3-11-21-22-12-4-8-18-14-17-7-2-10-20-19(9-1)23(15)27(25(16)21)28(24(17)20)26(18)22/h1-14H/q+2

Electronic States

Energy
(eV)
-1074.967247

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)
-1074.966083

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)
-1074.961528

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)
-1073.558650

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 0.342962 eV Charge: 1; Multiplicity: 2
theoretic adiabatic electron affinity 0.549314 eV Charge: 0; Multiplicity: 1
theoretic adiabatic electron affinity 0.595224 eV Charge: -1; Multiplicity: 2

Energy
(eV)
-1073.558648

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)
0.007945 b
(cm-1)
0.007615 c
(cm-1)
0.003888

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)
-1074.922710

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 0.669713 eV Charge: -1; Multiplicity: 2

Energy
(eV)
-1074.919815

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)
-1074.916850

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)
-1073.513390

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 0.388224 eV Charge: 1; Multiplicity: 2

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