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)

402.06600

IR Intesity
(km/mol)

0.23700

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.07500

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.15012

2

0.00000

-0.04826

-0.05845

3

0.00000

0.04826

-0.05845

4

0.00000

0.10152

-0.02722

5

0.00000

-0.10152

-0.02722

6

0.00000

0.01059

0.05819

7

0.00000

-0.01059

0.05819

8

0.00000

0.00658

0.06879

9

0.00000

-0.00658

0.06879

10

0.00000

0.00000

0.07192

11

0.00000

0.00000

-0.15045

12

0.00000

-0.00983

0.01176

13

0.00000

0.00983

0.01176

14

0.00000

0.09128

-0.07077

15

0.00000

-0.09128

-0.07077

16

0.00000

0.00561

0.07170

17

0.00000

-0.00561

0.07170

18

0.00000

0.00000

0.07250

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons