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)

415.36200

IR Intesity
(km/mol)

2.26600

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.23200

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.14891

2

0.00000

-0.04721

-0.05967

3

0.00000

0.04721

-0.05967

4

0.00000

0.09969

-0.02917

5

0.00000

-0.09969

-0.02917

6

0.00000

0.00966

0.05617

7

0.00000

-0.00966

0.05617

8

0.00000

0.00490

0.07145

9

0.00000

-0.00490

0.07145

10

0.00000

0.00000

0.07471

11

0.00000

0.00000

-0.14953

12

0.00000

-0.01057

0.01029

13

0.00000

0.01057

0.01029

14

0.00000

0.08956

-0.07221

15

0.00000

-0.08956

-0.07221

16

0.00000

0.00275

0.07889

17

0.00000

-0.00275

0.07889

18

0.00000

0.00000

0.07557

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Theoretical spectral database of polycyclic aromatic hydrocarbons