Azulene (C10H8)

General Molecule Info

Charge: -1

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

Electronic States

Energy
(eV)

-385.33849

Description
S0

Multiplicity
1

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)

0.09497
b
(cm-1)

0.04175
c
(cm-1)

0.02900

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.45804

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

3227.57000

IR Intesity
(km/mol)

6.55300

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.39400

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.00007

2

0.00000

0.00036

-0.00025

3

0.00000

-0.00036

-0.00025

4

0.00000

-0.00036

0.00016

5

0.00000

0.00036

0.00016

6

0.00000

-0.00032

-0.00117

7

0.00000

0.00032

-0.00117

8

0.00000

0.03188

0.01308

9

0.00000

-0.03188

0.01308

10

0.00000

0.00000

-0.06583

11

0.00000

0.00000

-0.00057

12

0.00000

0.00363

0.00309

13

0.00000

-0.00363

0.00309

14

0.00000

0.00531

0.00008

15

0.00000

-0.00531

0.00008

16

0.00000

-0.38341

-0.13373

17

0.00000

0.38341

-0.13373

18

0.00000

0.00000

0.76317

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Theoretical spectral database of polycyclic aromatic hydrocarbons