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)

-385.60867

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

CC-PVDZ

Symmetry Group
C2v

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

Rotational Constants

a
(cm-1)

0.09587
b
(cm-1)

0.04112
c
(cm-1)

0.02878

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.18402

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

3178.92500

IR Intesity
(km/mol)

0.63200

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.12200

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.05376

2

0.00000

-0.01175

0.01264

3

0.00000

0.01175

0.01264

4

0.00000

0.03956

-0.00860

5

0.00000

-0.03956

-0.00860

6

0.00000

-0.00037

-0.00116

7

0.00000

0.00037

-0.00116

8

0.00000

0.00093

0.00047

9

0.00000

-0.00093

0.00047

10

0.00000

0.00000

-0.00334

11

0.00000

0.00000

0.62751

12

0.00000

-0.15547

-0.12872

13

0.00000

0.15547

-0.12872

14

0.00000

-0.45533

0.09978

15

0.00000

0.45533

0.09978

16

0.00000

-0.01144

-0.00376

17

0.00000

0.01144

-0.00376

18

0.00000

0.00000

0.03782

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Theoretical spectral database of polycyclic aromatic hydrocarbons