Azulene (C10H8)

General Molecule Info

Charge: -1

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

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)

750.37300

IR Intesity
(km/mol)

2.79800

Eigenvectors

Diff mu X
(Debye)

0.25700

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.04153

0.00000

0.00000

2

-0.03820

0.00000

0.00000

3

-0.03820

0.00000

0.00000

4

-0.02604

0.00000

0.00000

5

-0.02604

0.00000

0.00000

6

0.00396

0.00000

0.00000

7

0.00396

0.00000

0.00000

8

0.04563

0.00000

0.00000

9

0.04563

0.00000

0.00000

10

0.02298

0.00000

0.00000

11

0.39065

0.00000

0.00000

12

0.35813

0.00000

0.00000

13

0.35813

0.00000

0.00000

14

0.23791

0.00000

0.00000

15

0.23791

0.00000

0.00000

16

-0.34227

0.00000

0.00000

17

-0.34227

0.00000

0.00000

18

-0.32852

0.00000

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons