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)

-385.08486

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)

1305.17800

IR Intesity
(km/mol)

2.88600

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-0.26100

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.04122

0.00000

2

0.00000

0.01096

0.00052

3

0.00000

0.01096

-0.00052

4

0.00000

-0.02095

-0.03514

5

0.00000

-0.02095

0.03514

6

0.00000

0.02621

0.02168

7

0.00000

0.02621

-0.02168

8

0.00000

0.06070

-0.09518

9

0.00000

0.06070

0.09518

10

0.00000

-0.06842

0.00000

11

0.00000

-0.25648

0.00000

12

0.00000

0.07517

-0.07630

13

0.00000

0.07517

0.07630

14

0.00000

-0.06616

-0.23430

15

0.00000

-0.06616

0.23430

16

0.00000

-0.09194

0.39216

17

0.00000

-0.09194

-0.39216

18

0.00000

-0.10371

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons