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)

-385.33887

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)

1643.43100

IR Intesity
(km/mol)

32.00000

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.87000

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.05059

2

0.00000

0.04536

0.11264

3

0.00000

-0.04536

0.11264

4

0.00000

-0.00943

-0.12796

5

0.00000

0.00943

-0.12796

6

0.00000

0.03353

0.06237

7

0.00000

-0.03353

0.06237

8

0.00000

-0.00488

-0.02889

9

0.00000

0.00488

-0.02889

10

0.00000

0.00000

0.00718

11

0.00000

0.00000

-0.04826

12

0.00000

0.11996

-0.08331

13

0.00000

-0.11996

-0.08331

14

0.00000

0.04839

0.10945

15

0.00000

-0.04839

0.10945

16

0.00000

-0.03018

0.03590

17

0.00000

0.03018

0.03590

18

0.00000

0.00000

0.00860

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Theoretical spectral database of polycyclic aromatic hydrocarbons