Azulene (C10H8)

General Molecule Info

Charge: 2

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

Electronic States

Energy
(eV)

-385.08486

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)

0.09616
b
(cm-1)

0.04121
c
(cm-1)

0.02885

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.23901

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

3180.59200

IR Intesity
(km/mol)

7.28200

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.41500

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.04402

2

0.00000

-0.02355

0.01913

3

0.00000

0.02355

0.01913

4

0.00000

-0.03690

0.00741

5

0.00000

0.03690

0.00741

6

0.00000

0.00053

0.00134

7

0.00000

-0.00053

0.00134

8

0.00000

-0.00066

-0.00015

9

0.00000

0.00066

-0.00015

10

0.00000

0.00000

-0.00043

11

0.00000

0.00000

0.51253

12

0.00000

-0.28481

-0.22900

13

0.00000

0.28481

-0.22900

14

0.00000

0.42813

-0.09225

15

0.00000

-0.42813

-0.09225

16

0.00000

0.00431

-0.00018

17

0.00000

-0.00431

-0.00018

18

0.00000

0.00000

-0.00060

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Theoretical spectral database of polycyclic aromatic hydrocarbons