Azulene (C10H8)

General Molecule Info

Charge: -1

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

Electronic States

Energy
(eV)

-385.59031

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)

0.09601
b
(cm-1)

0.04114
c
(cm-1)

0.02880

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.20118

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1173.05500

IR Intesity
(km/mol)

4.24800

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.31700

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.02762

0.00000

2

0.00000

0.02279

-0.04167

3

0.00000

0.02279

0.04167

4

0.00000

-0.02589

-0.04511

5

0.00000

-0.02589

0.04511

6

0.00000

0.06543

-0.11398

7

0.00000

0.06543

0.11398

8

0.00000

-0.03694

-0.03842

9

0.00000

-0.03694

0.03842

10

0.00000

-0.02657

0.00000

11

0.00000

-0.28114

0.00000

12

0.00000

0.06160

-0.00177

13

0.00000

0.06160

0.00177

14

0.00000

-0.01173

0.00852

15

0.00000

-0.01173

-0.00852

16

0.00000

0.06347

-0.36976

17

0.00000

0.06347

0.36976

18

0.00000

0.09508

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons