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)

1464.91900

IR Intesity
(km/mol)

0.83400

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.14000

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.03186

2

0.00000

0.04921

0.01917

3

0.00000

-0.04921

0.01917

4

0.00000

0.02036

0.06515

5

0.00000

-0.02036

0.06515

6

0.00000

0.03874

0.00107

7

0.00000

-0.03874

0.00107

8

0.00000

0.04105

-0.07462

9

0.00000

-0.04105

-0.07462

10

0.00000

0.00000

0.06799

11

0.00000

0.00000

-0.03975

12

0.00000

0.16266

-0.24807

13

0.00000

-0.16266

-0.24807

14

0.00000

-0.06610

-0.34414

15

0.00000

0.06610

-0.34414

16

0.00000

-0.05231

0.22803

17

0.00000

0.05231

0.22803

18

0.00000

0.00000

0.08132

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Theoretical spectral database of polycyclic aromatic hydrocarbons