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)

-385.71438

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

CC-PVTZ

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Rotational Constants

a
(cm-1)

0.09692
b
(cm-1)

0.04154
c
(cm-1)

0.02908

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.16806

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

330.26400

IR Intesity
(km/mol)

8.83800

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.45700

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.07233

0.00000

2

0.00000

-0.06753

0.00653

3

0.00000

-0.06753

-0.00653

4

0.00000

0.05150

0.00766

5

0.00000

0.05150

-0.00766

6

0.00000

0.10751

-0.04187

7

0.00000

0.10751

0.04187

8

0.00000

-0.00177

0.09218

9

0.00000

-0.00177

-0.09218

10

0.00000

-0.07746

0.00000

11

0.00000

-0.06261

0.00000

12

0.00000

-0.10089

0.03502

13

0.00000

-0.10089

-0.03502

14

0.00000

0.07322

0.10753

15

0.00000

0.07322

-0.10753

16

0.00000

-0.03364

0.19229

17

0.00000

-0.03364

-0.19229

18

0.00000

-0.16753

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons