Azulene (C10H8)

General Molecule Info

Charge: 2

Inchi:1S/C10H9/c1-2-5-9-7-4-8-10(9)6-3-1/h1-7H,8H2/q+2

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)

3188.18800

IR Intesity
(km/mol)

18.82500

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.66700

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.00183

0.00000

2

0.00000

-0.03425

0.02862

3

0.00000

-0.03425

-0.02862

4

0.00000

-0.03156

0.00742

5

0.00000

-0.03156

-0.00742

6

0.00000

0.00009

0.00153

7

0.00000

0.00009

-0.00153

8

0.00000

0.01852

0.00598

9

0.00000

0.01852

-0.00598

10

0.00000

-0.00201

0.00000

11

0.00000

-0.00294

0.00000

12

0.00000

0.40162

0.32784

13

0.00000

0.40162

-0.32784

14

0.00000

0.36605

-0.08125

15

0.00000

0.36605

0.08125

16

0.00000

-0.20406

-0.06548

17

0.00000

-0.20406

0.06548

18

0.00000

0.00174

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons