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)

-385.33887

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)

0.09476
b
(cm-1)

0.04104
c
(cm-1)

0.02864

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.36944

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1259.56100

IR Intesity
(km/mol)

17.95600

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-0.65200

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.09165

0.00000

2

0.00000

-0.03801

-0.04116

3

0.00000

-0.03801

0.04116

4

0.00000

0.00617

0.01009

5

0.00000

0.00617

-0.01009

6

0.00000

-0.01681

-0.06485

7

0.00000

-0.01681

0.06485

8

0.00000

-0.03175

0.05570

9

0.00000

-0.03175

-0.05570

10

0.00000

0.01284

0.00000

11

0.00000

0.43933

0.00000

12

0.00000

-0.14700

0.17668

13

0.00000

-0.14700

-0.17668

14

0.00000

0.03740

0.13688

15

0.00000

0.03740

-0.13688

16

0.00000

0.07835

-0.29156

17

0.00000

0.07835

0.29156

18

0.00000

0.29355

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons