Azulene (C10H8)

General Molecule Info

Charge: 1

Inchi:1S/C10H9/c1-2-5-9-7-4-8-10(9)6-3-1/h1-3,5-8H,4H2/q+1

Electronic States

Energy From

Energy
(eV)
-385.87618

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)

Rotational Constants
a
(cm-1)
0.09453 b
(cm-1)
0.04092 c
(cm-1)
0.02856

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.38427

Vibration Analisys

Harmonic: link
Anharmonic: None

Energy To

Energy
(eV)
-385.09830

Description
T1

Multiplicity
3

Is Minimum
yes

Symmetry

Theory Level

Element
and
Basis Sets
6-31+G*

Symmetry Group
C2v

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

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
0.30326

Energy
(eV)
-0.77788

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Theoretical spectral database of polycyclic aromatic hydrocarbons