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)

-385.08486

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)

0.09616
b
(cm-1)

0.04121
c
(cm-1)

0.02885

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.23901

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1123.47900

IR Intesity
(km/mol)

12.67000

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.54800

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.00216

2

0.00000

-0.00368

-0.00343

3

0.00000

0.00368

-0.00343

4

0.00000

-0.01504

-0.00119

5

0.00000

0.01504

-0.00119

6

0.00000

-0.00205

0.01814

7

0.00000

0.00205

0.01814

8

0.00000

0.09820

-0.02260

9

0.00000

-0.09820

-0.02260

10

0.00000

0.00000

0.10009

11

0.00000

0.00000

-0.00106

12

0.00000

0.01808

-0.02097

13

0.00000

-0.01808

-0.02097

14

0.00000

-0.02258

-0.02722

15

0.00000

0.02258

-0.02722

16

0.00000

0.25872

-0.48292

17

0.00000

-0.25872

-0.48292

18

0.00000

0.00000

0.11320

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Theoretical spectral database of polycyclic aromatic hydrocarbons