Azulene (C10H8)

General Molecule Info

Charge: 1

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

Electronic States

Energy
(eV)

-385.33887

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)

0.09476
b
(cm-1)

0.04104
c
(cm-1)

0.02864

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.36944

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

192.21200

IR Intesity
(km/mol)

0.00000

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.00000

2

0.10371

0.00000

0.00000

3

-0.10371

0.00000

0.00000

4

-0.03031

0.00000

0.00000

5

0.03031

0.00000

0.00000

6

0.06163

0.00000

0.00000

7

-0.06163

0.00000

0.00000

8

-0.13267

0.00000

0.00000

9

0.13267

0.00000

0.00000

10

0.00000

0.00000

0.00000

11

0.00000

0.00000

0.00000

12

-0.21483

0.00000

0.00000

13

0.21483

0.00000

0.00000

14

-0.08088

0.00000

0.00000

15

0.08088

0.00000

0.00000

16

-0.22276

0.00000

0.00000

17

0.22276

0.00000

0.00000

18

0.00000

0.00000

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons