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)

-385.60867

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)

309.14900

IR Intesity
(km/mol)

9.60600

Eigenvectors

Diff mu X
(Debye)

-0.47700

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.08691

0.00000

0.00000

2

-0.04455

0.00000

0.00000

3

-0.04455

0.00000

0.00000

4

-0.07727

0.00000

0.00000

5

-0.07727

0.00000

0.00000

6

0.12554

0.00000

0.00000

7

0.12554

0.00000

0.00000

8

0.02912

0.00000

0.00000

9

0.02912

0.00000

0.00000

10

-0.08241

0.00000

0.00000

11

0.16984

0.00000

0.00000

12

-0.13279

0.00000

0.00000

13

-0.13279

0.00000

0.00000

14

-0.24636

0.00000

0.00000

15

-0.24636

0.00000

0.00000

16

-0.01094

0.00000

0.00000

17

-0.01094

0.00000

0.00000

18

-0.22522

0.00000

0.00000

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons