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)

1181.84900

IR Intesity
(km/mol)

0.07800

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.04300

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.02502

0.00000

2

0.00000

-0.02022

0.04682

3

0.00000

-0.02022

-0.04682

4

0.00000

0.03344

0.04678

5

0.00000

0.03344

-0.04678

6

0.00000

-0.07012

0.11857

7

0.00000

-0.07012

-0.11857

8

0.00000

0.02384

0.05300

9

0.00000

0.02384

-0.05300

10

0.00000

0.04214

0.00000

11

0.00000

0.25683

0.00000

12

0.00000

-0.06910

0.00755

13

0.00000

-0.06910

-0.00755

14

0.00000

0.02288

0.02293

15

0.00000

0.02288

-0.02293

16

0.00000

-0.05840

0.31821

17

0.00000

-0.05840

-0.31821

18

0.00000

-0.06008

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons