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)

-385.33849

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)

1323.60200

IR Intesity
(km/mol)

1.70500

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.20100

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.01685

2

0.00000

0.00871

-0.04324

3

0.00000

-0.00871

-0.04324

4

0.00000

0.00182

0.02842

5

0.00000

-0.00182

0.02842

6

0.00000

-0.04102

0.11853

7

0.00000

0.04102

0.11853

8

0.00000

-0.08945

-0.02223

9

0.00000

0.08945

-0.02223

10

0.00000

0.00000

-0.07401

11

0.00000

0.00000

0.01497

12

0.00000

0.08717

-0.16465

13

0.00000

-0.08717

-0.16465

14

0.00000

-0.04311

-0.15073

15

0.00000

0.04310

-0.15071

16

0.00000

-0.01972

-0.27690

17

0.00000

0.01972

-0.27689

18

0.00000

-0.00001

-0.09030

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Theoretical spectral database of polycyclic aromatic hydrocarbons