Azulene (C10H8)

General Molecule Info

Charge: 2

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

Electronic States

Energy
(eV)

-385.33849

Description
S0

Multiplicity
1

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)

0.09497
b
(cm-1)

0.04175
c
(cm-1)

0.02900

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.45804

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

3140.91400

IR Intesity
(km/mol)

0.09700

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.04800

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.03356

2

0.00000

-0.02171

0.01695

3

0.00000

0.02171

0.01695

4

0.00000

-0.04206

0.00863

5

0.00000

0.04206

0.00863

6

0.00000

-0.00034

0.00117

7

0.00000

0.00034

0.00117

8

0.00000

-0.00063

-0.00002

9

0.00000

0.00063

-0.00002

10

0.00000

0.00000

-0.00033

11

0.00000

0.00000

0.40569

12

0.00000

-0.26435

-0.21553

13

0.00000

0.26434

-0.21552

14

0.00000

0.49901

-0.10382

15

0.00000

-0.49898

-0.10381

16

0.00000

0.00368

-0.00078

17

0.00000

-0.00368

-0.00078

18

0.00000

0.00000

0.00130

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Theoretical spectral database of polycyclic aromatic hydrocarbons