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)

-385.08486

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)

1525.38000

IR Intesity
(km/mol)

59.76300

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

1.18900

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.02656

2

0.00000

-0.04095

-0.01329

3

0.00000

0.04095

-0.01329

4

0.00000

-0.00042

-0.05185

5

0.00000

0.00042

-0.05185

6

0.00000

-0.08320

-0.01553

7

0.00000

0.08320

-0.01553

8

0.00000

-0.04069

0.06363

9

0.00000

0.04069

0.06363

10

0.00000

0.00000

-0.05231

11

0.00000

0.00000

0.03211

12

0.00000

-0.12815

0.19961

13

0.00000

0.12815

0.19961

14

0.00000

0.09333

0.38915

15

0.00000

-0.09333

0.38915

16

0.00000

0.04740

-0.21723

17

0.00000

-0.04740

-0.21723

18

0.00000

0.00000

-0.06289

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Theoretical spectral database of polycyclic aromatic hydrocarbons