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)

1630.12100

IR Intesity
(km/mol)

6.93500

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.40500

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.00664

2

0.00000

0.01510

-0.03006

3

0.00000

-0.01510

-0.03006

4

0.00000

0.06130

0.11528

5

0.00000

-0.06130

0.11528

6

0.00000

-0.08536

-0.09911

7

0.00000

0.08536

-0.09911

8

0.00000

-0.00753

0.04534

9

0.00000

0.00753

0.04534

10

0.00000

0.00000

-0.00891

11

0.00000

0.00000

0.00605

12

0.00000

0.04596

-0.10850

13

0.00000

-0.04596

-0.10850

14

0.00000

0.00688

-0.16550

15

0.00000

-0.00688

-0.16550

16

0.00000

0.03881

-0.08464

17

0.00000

-0.03881

-0.08464

18

0.00000

0.00000

-0.01055

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Theoretical spectral database of polycyclic aromatic hydrocarbons