Azulene (C10H8)

General Molecule Info

Charge: 2

Inchi:1S/C10H9/c1-2-5-9-7-4-8-10(9)6-3-1/h1-3,5-8H,4H2/q+2

Electronic States

Energy
(eV)

-384.61791

Description
S0

Multiplicity
1

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)

0.09639
b
(cm-1)

0.04048
c
(cm-1)

0.02851

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

0.27338

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

957.80000

IR Intesity
(km/mol)

50.47500

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-1.09300

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.05377

2

0.00000

0.13975

-0.05406

3

0.00000

-0.13975

-0.05406

4

0.00000

0.02516

0.06166

5

0.00000

-0.02516

0.06166

6

0.00000

0.03513

0.03820

7

0.00000

-0.03513

0.03820

8

0.00000

-0.01295

-0.02504

9

0.00000

0.01295

-0.02504

10

0.00000

0.00000

-0.01103

11

0.00000

0.00000

-0.06156

12

0.00000

-0.20482

0.01214

13

0.00000

0.20482

0.01214

14

0.00000

0.06359

0.24765

15

0.00000

-0.06359

0.24765

16

0.00000

0.00320

-0.08397

17

0.00000

-0.00320

-0.08397

18

0.00000

0.00000

-0.01313

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons