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)

-385.08486

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)

0.09616
b
(cm-1)

0.04121
c
(cm-1)

0.02885

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.23901

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1256.20600

IR Intesity
(km/mol)

4.36100

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.32100

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.04136

2

0.00000

-0.01412

-0.06668

3

0.00000

0.01412

-0.06668

4

0.00000

-0.00126

0.02525

5

0.00000

0.00126

0.02525

6

0.00000

-0.05885

0.12189

7

0.00000

0.05885

0.12189

8

0.00000

-0.07596

-0.05283

9

0.00000

0.07596

-0.05283

10

0.00000

0.00000

-0.02847

11

0.00000

0.00000

0.04476

12

0.00000

0.14018

-0.22386

13

0.00000

-0.14018

-0.22386

14

0.00000

-0.02183

-0.04024

15

0.00000

0.02183

-0.04024

16

0.00000

-0.05970

-0.14481

17

0.00000

0.05970

-0.14481

18

0.00000

0.00000

-0.03817

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Theoretical spectral database of polycyclic aromatic hydrocarbons