Azulene (C10H8)

General Molecule Info

Charge: 2

Inchi:1S/C10H9/c1-2-5-9-7-4-8-10(9)6-3-1/h1-3,5-8H,4H2/q+2

Electronic States

Energy
(eV)

-385.33887

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)

0.09476
b
(cm-1)

0.04104
c
(cm-1)

0.02864

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.36944

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

788.69500

IR Intesity
(km/mol)

0.20500

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-0.07000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.03414

0.00000

2

0.00000

-0.04314

0.05799

3

0.00000

-0.04314

-0.05799

4

0.00000

0.12538

-0.01339

5

0.00000

0.12538

0.01339

6

0.00000

0.00029

0.04190

7

0.00000

0.00029

-0.04190

8

0.00000

-0.06279

-0.09618

9

0.00000

-0.06279

0.09618

10

0.00000

-0.01907

0.00000

11

0.00000

0.07865

0.00000

12

0.00000

-0.10026

0.01797

13

0.00000

-0.10026

-0.01797

14

0.00000

0.12801

0.01412

15

0.00000

0.12801

-0.01412

16

0.00000

-0.05325

-0.12420

17

0.00000

-0.05325

0.12420

18

0.00000

0.13562

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons