Azulene (C10H8)

General Molecule Info

Charge: 1

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

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)

1653.77400

IR Intesity
(km/mol)

27.10800

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.80100

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.13282

0.00000

2

0.00000

0.06479

-0.01103

3

0.00000

0.06479

0.01103

4

0.00000

-0.04616

-0.09672

5

0.00000

-0.04616

0.09672

6

0.00000

0.03838

0.07986

7

0.00000

0.03838

-0.07986

8

0.00000

-0.00518

0.00894

9

0.00000

-0.00518

-0.00894

10

0.00000

-0.00673

0.00000

11

0.00000

0.30322

0.00000

12

0.00000

0.02602

0.06856

13

0.00000

0.02602

-0.06856

14

0.00000

0.01970

0.23360

15

0.00000

0.01970

-0.23360

16

0.00000

0.01068

-0.03738

17

0.00000

0.01068

0.03738

18

0.00000

0.01136

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons