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)

-385.08486

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)

1535.43300

IR Intesity
(km/mol)

27.53700

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.80700

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.07561

0.00000

2

0.00000

-0.01847

-0.06825

3

0.00000

-0.01847

0.06825

4

0.00000

0.04384

0.01531

5

0.00000

0.04384

-0.01531

6

0.00000

-0.04725

-0.07035

7

0.00000

-0.04725

0.07035

8

0.00000

0.01480

-0.02339

9

0.00000

0.01480

0.02339

10

0.00000

0.00034

0.00000

11

0.00000

0.54036

0.00000

12

0.00000

0.23966

-0.24673

13

0.00000

0.23966

0.24673

14

0.00000

0.06004

0.04736

15

0.00000

0.06004

-0.04736

16

0.00000

-0.02699

0.10562

17

0.00000

-0.02699

-0.10562

18

0.00000

-0.02084

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons