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)

-385.71438

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

CC-PVTZ

Symmetry Group
C2v

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

Rotational Constants

a
(cm-1)

0.09692
b
(cm-1)

0.04154
c
(cm-1)

0.02908

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.16806

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1482.92800

IR Intesity
(km/mol)

41.88800

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-0.99600

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.10007

0.00000

2

0.00000

0.08466

0.08718

3

0.00000

0.08466

-0.08718

4

0.00000

-0.02435

0.08504

5

0.00000

-0.02435

-0.08504

6

0.00000

0.00983

-0.05617

7

0.00000

0.00983

0.05617

8

0.00000

-0.02727

-0.00639

9

0.00000

-0.02727

0.00639

10

0.00000

0.06567

0.00000

11

0.00000

0.05804

0.00000

12

0.00000

-0.13727

0.18960

13

0.00000

-0.13727

-0.18960

14

0.00000

-0.07099

-0.12406

15

0.00000

-0.07099

0.12406

16

0.00000

-0.04227

0.03053

17

0.00000

-0.04227

-0.03053

18

0.00000

-0.16813

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons