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)

-385.59031

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)

0.09601
b
(cm-1)

0.04114
c
(cm-1)

0.02880

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.20118

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1501.63300

IR Intesity
(km/mol)

31.26100

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-0.86000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.08145

0.00000

2

0.00000

0.02427

0.08010

3

0.00000

0.02427

-0.08010

4

0.00000

-0.03884

0.00754

5

0.00000

-0.03884

-0.00754

6

0.00000

0.03347

0.04659

7

0.00000

0.03347

-0.04659

8

0.00000

-0.01852

0.02122

9

0.00000

-0.01852

-0.02122

10

0.00000

0.01934

0.00000

11

0.00000

-0.54330

0.00000

12

0.00000

-0.27349

0.27358

13

0.00000

-0.27349

-0.27358

14

0.00000

-0.04890

0.00103

15

0.00000

-0.04890

-0.00103

16

0.00000

0.00593

-0.05938

17

0.00000

0.00593

0.05938

18

0.00000

-0.03284

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons