1-dehydro-anthracene 3 (C14H9)

General Molecule Info

Charge: 0

Inchi:1S/C14H9/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-9H

Electronic States

Energy
(eV)
-538.145325

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)
-0.253660

Energy
(eV)
-538.145319

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)
0.073908 b
(cm-1)
0.014969 c
(cm-1)
0.012448

Dipole Moments

 mu_x
(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
-0.253646

Vibration Analisys

Harmonic: link
Anharmonic: None

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons