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)

-385.60867

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)

971.36900

IR Intesity
(km/mol)

41.83600

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.99500

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.12347

2

0.00000

0.10855

-0.02480

3

0.00000

-0.10855

-0.02480

4

0.00000

-0.01624

0.08032

5

0.00000

0.01624

0.08032

6

0.00000

0.02762

0.02218

7

0.00000

-0.02762

0.02218

8

0.00000

0.00266

-0.02473

9

0.00000

-0.00266

-0.02473

10

0.00000

0.00000

-0.01139

11

0.00000

0.00000

-0.13169

12

0.00000

-0.20778

0.08791

13

0.00000

0.20778

0.08791

14

0.00000

0.02592

0.27934

15

0.00000

-0.02592

0.27934

16

0.00000

0.03376

-0.12341

17

0.00000

-0.03376

-0.12341

18

0.00000

0.00000

-0.01169

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Theoretical spectral database of polycyclic aromatic hydrocarbons