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)

-385.87618

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

6-31+G*

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Rotational Constants

a
(cm-1)

0.09453
b
(cm-1)

0.04092
c
(cm-1)

0.02856

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.38427

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1391.55900

IR Intesity
(km/mol)

0.41700

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.09900

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.03143

0.00000

2

0.00000

0.02106

-0.00323

3

0.00000

0.02106

0.00323

4

0.00000

-0.01607

-0.03981

5

0.00000

-0.01607

0.03981

6

0.00000

-0.01475

-0.08550

7

0.00000

-0.01475

0.08550

8

0.00000

0.05174

-0.10022

9

0.00000

0.05174

0.10022

10

0.00000

-0.08244

0.00000

11

0.00000

-0.11742

0.00000

12

0.00000

-0.15995

0.22785

13

0.00000

-0.15995

-0.22785

14

0.00000

0.03780

0.20580

15

0.00000

0.03780

-0.20580

16

0.00000

-0.05341

0.21770

17

0.00000

-0.05341

-0.21770

18

0.00000

0.07644

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons