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)

-385.59031

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

6-31+G*

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Rotational Constants

a
(cm-1)

0.09601
b
(cm-1)

0.04114
c
(cm-1)

0.02880

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.20118

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

3187.75600

IR Intesity
(km/mol)

16.14200

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.61800

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.00281

0.00000

2

0.00000

0.02848

-0.02089

3

0.00000

0.02848

0.02089

4

0.00000

-0.04530

0.00889

5

0.00000

-0.04530

-0.00889

6

0.00000

0.00083

0.00107

7

0.00000

0.00083

-0.00107

8

0.00000

-0.00004

0.00008

9

0.00000

-0.00004

-0.00008

10

0.00000

0.00015

0.00000

11

0.00000

0.00377

0.00000

12

0.00000

-0.31919

-0.25646

13

0.00000

-0.31919

0.25646

14

0.00000

0.52474

-0.11320

15

0.00000

0.52474

0.11320

16

0.00000

-0.00075

-0.00002

17

0.00000

-0.00075

0.00002

18

0.00000

-0.00008

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons