Azulene (C10H8)

General Molecule Info

Charge: 2

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

Electronic States

Energy
(eV)

-385.08486

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)

0.09616
b
(cm-1)

0.04121
c
(cm-1)

0.02885

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.23901

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

938.26000

IR Intesity
(km/mol)

0.54500

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.11400

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.15711

2

0.00000

0.06882

-0.05062

3

0.00000

-0.06882

-0.05062

4

0.00000

0.08232

-0.05783

5

0.00000

-0.08232

-0.05783

6

0.00000

0.01165

0.02021

7

0.00000

-0.01165

0.02021

8

0.00000

0.07245

0.03033

9

0.00000

-0.07245

0.03033

10

0.00000

0.00000

-0.04900

11

0.00000

0.00000

0.16119

12

0.00000

-0.02091

-0.10735

13

0.00000

0.02091

-0.10735

14

0.00000

0.09700

0.00260

15

0.00000

-0.09700

0.00260

16

0.00000

0.05523

0.09442

17

0.00000

-0.05523

0.09442

18

0.00000

0.00000

-0.04880

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Theoretical spectral database of polycyclic aromatic hydrocarbons