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)

-385.87618

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

6-31+G*

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Rotational Constants

a
(cm-1)

0.09453
b
(cm-1)

0.04092
c
(cm-1)

0.02856

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.38427

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

861.83100

IR Intesity
(km/mol)

0.17900

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.06500

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.02645

2

0.00000

0.02489

-0.00897

3

0.00000

-0.02489

-0.00897

4

0.00000

0.03432

0.00235

5

0.00000

-0.03432

0.00235

6

0.00000

0.06190

-0.05166

7

0.00000

-0.06190

-0.05166

8

0.00000

-0.12667

-0.02656

9

0.00000

0.12667

-0.02656

10

0.00000

0.00000

0.14846

11

0.00000

0.00000

0.02436

12

0.00000

-0.02725

-0.00398

13

0.00000

0.02725

-0.00398

14

0.00000

0.05194

0.07724

15

0.00000

-0.05194

0.07724

16

0.00000

-0.07323

-0.18920

17

0.00000

0.07323

-0.18920

18

0.00000

0.00000

0.14538

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Theoretical spectral database of polycyclic aromatic hydrocarbons