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)

690.18900

IR Intesity
(km/mol)

0.06100

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.03800

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.00056

2

0.00000

-0.06363

0.06672

3

0.00000

0.06363

0.06672

4

0.00000

0.11244

0.04621

5

0.00000

-0.11244

0.04621

6

0.00000

0.04365

0.01495

7

0.00000

-0.04365

0.01495

8

0.00000

0.01234

-0.07696

9

0.00000

-0.01234

-0.07696

10

0.00000

0.00000

-0.10608

11

0.00000

0.00000

0.00227

12

0.00000

0.01123

0.13648

13

0.00000

-0.01123

0.13648

14

0.00000

0.11704

0.05184

15

0.00000

-0.11704

0.05184

16

0.00000

0.02059

-0.11238

17

0.00000

-0.02059

-0.11238

18

0.00000

0.00000

-0.11026

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Theoretical spectral database of polycyclic aromatic hydrocarbons