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)

1409.33900

IR Intesity
(km/mol)

8.14800

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.43900

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.00835

2

0.00000

-0.01424

-0.01967

3

0.00000

0.01424

-0.01967

4

0.00000

0.02426

0.00270

5

0.00000

-0.02426

0.00270

6

0.00000

-0.13193

0.01959

7

0.00000

0.13193

0.01959

8

0.00000

-0.00257

-0.08478

9

0.00000

0.00257

-0.08478

10

0.00000

0.00000

0.06766

11

0.00000

0.00000

0.01397

12

0.00000

-0.00009

0.00538

13

0.00000

0.00009

0.00538

14

0.00000

0.09761

0.35392

15

0.00000

-0.09761

0.35392

16

0.00000

-0.06389

0.12391

17

0.00000

0.06389

0.12391

18

0.00000

0.00000

0.07103

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons