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)

3181.37600

IR Intesity
(km/mol)

6.61300

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-0.39600

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.00002

0.00000

2

0.00000

0.01036

-0.00575

3

0.00000

0.01036

0.00575

4

0.00000

-0.05602

0.01169

5

0.00000

-0.05602

-0.01169

6

0.00000

0.00137

0.00183

7

0.00000

0.00137

-0.00183

8

0.00000

0.00037

0.00020

9

0.00000

0.00037

-0.00020

10

0.00000

0.00012

0.00000

11

0.00000

-0.00094

0.00000

12

0.00000

-0.11568

-0.09058

13

0.00000

-0.11568

0.09058

14

0.00000

0.64453

-0.13541

15

0.00000

0.64453

0.13541

16

0.00000

-0.00661

0.00186

17

0.00000

-0.00661

-0.00186

18

0.00000

0.00080

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons