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)

-385.60867

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)

1617.35900

IR Intesity
(km/mol)

0.00200

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.00700

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.02228

2

0.00000

-0.00422

-0.05066

3

0.00000

0.00422

-0.05066

4

0.00000

0.05420

0.11783

5

0.00000

-0.05420

0.11783

6

0.00000

-0.08660

-0.10167

7

0.00000

0.08660

-0.10167

8

0.00000

-0.00577

0.04582

9

0.00000

0.00577

0.04582

10

0.00000

0.00000

-0.00852

11

0.00000

0.00000

0.02364

12

0.00000

-0.01939

-0.02770

13

0.00000

0.01939

-0.02770

14

0.00000

0.00462

-0.13009

15

0.00000

-0.00462

-0.13009

16

0.00000

0.03481

-0.06520

17

0.00000

-0.03481

-0.06520

18

0.00000

0.00000

-0.01111

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Theoretical spectral database of polycyclic aromatic hydrocarbons