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)

3244.79000

IR Intesity
(km/mol)

29.14500

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.83100

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.00041

0.00000

2

0.00000

-0.00472

0.00390

3

0.00000

-0.00472

-0.00390

4

0.00000

-0.01004

0.00251

5

0.00000

-0.01004

-0.00251

6

0.00000

0.00077

-0.00139

7

0.00000

0.00077

0.00139

8

0.00000

-0.05541

-0.01692

9

0.00000

-0.05541

0.01692

10

0.00000

0.00402

0.00000

11

0.00000

-0.00226

0.00000

12

0.00000

0.05510

0.04653

13

0.00000

0.05510

-0.04653

14

0.00000

0.12111

-0.02478

15

0.00000

0.12111

0.02478

16

0.00000

0.62697

0.20178

17

0.00000

0.62697

-0.20178

18

0.00000

-0.00401

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons