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)

-385.33887

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)

0.09476
b
(cm-1)

0.04104
c
(cm-1)

0.02864

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.36944

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1303.47400

IR Intesity
(km/mol)

1.80300

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.20700

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.01219

2

0.00000

-0.01795

0.04298

3

0.00000

0.01795

0.04298

4

0.00000

0.00364

-0.02598

5

0.00000

-0.00364

-0.02598

6

0.00000

0.03035

-0.12972

7

0.00000

-0.03035

-0.12972

8

0.00000

0.08525

0.03334

9

0.00000

-0.08525

0.03334

10

0.00000

0.00000

0.07145

11

0.00000

0.00000

-0.00595

12

0.00000

-0.07335

0.14916

13

0.00000

0.07335

0.14916

14

0.00000

0.05195

0.15764

15

0.00000

-0.05195

0.15764

16

0.00000

0.03409

0.24360

17

0.00000

-0.03409

0.24360

18

0.00000

0.00000

0.08980

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Theoretical spectral database of polycyclic aromatic hydrocarbons