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)

-385.60867

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

CC-PVDZ

Symmetry Group
C2v

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

Rotational Constants

a
(cm-1)

0.09587
b
(cm-1)

0.04112
c
(cm-1)

0.02878

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.18402

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1059.44700

IR Intesity
(km/mol)

7.80600

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-0.43000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.02906

0.00000

2

0.00000

-0.00603

0.00840

3

0.00000

-0.00603

-0.00840

4

0.00000

-0.04530

0.01304

5

0.00000

-0.04530

-0.01304

6

0.00000

0.04202

-0.01136

7

0.00000

0.04202

0.01136

8

0.00000

-0.05622

0.00125

9

0.00000

-0.05622

-0.00125

10

0.00000

0.05970

0.00000

11

0.00000

0.08558

0.00000

12

0.00000

0.05198

-0.08087

13

0.00000

0.05198

0.08087

14

0.00000

-0.03463

0.06625

15

0.00000

-0.03463

-0.06625

16

0.00000

-0.15793

0.30628

17

0.00000

-0.15793

-0.30628

18

0.00000

0.69954

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons