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)

3189.46300

IR Intesity
(km/mol)

0.02400

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.02400

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.04552

2

0.00000

-0.01441

0.01467

3

0.00000

0.01441

0.01467

4

0.00000

0.04316

-0.00930

5

0.00000

-0.04316

-0.00930

6

0.00000

-0.00039

-0.00170

7

0.00000

0.00039

-0.00170

8

0.00000

0.00067

0.00026

9

0.00000

-0.00067

0.00026

10

0.00000

0.00000

-0.00021

11

0.00000

0.00000

0.53560

12

0.00000

-0.18134

-0.14757

13

0.00000

0.18134

-0.14757

14

0.00000

-0.49646

0.10417

15

0.00000

0.49646

0.10417

16

0.00000

-0.00777

-0.00121

17

0.00000

0.00777

-0.00121

18

0.00000

0.00000

0.00475

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons