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)

1433.91900

IR Intesity
(km/mol)

7.23300

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.41400

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.03911

0.00000

2

0.00000

0.01927

0.00147

3

0.00000

0.01927

-0.00147

4

0.00000

0.00438

-0.03122

5

0.00000

0.00438

0.03122

6

0.00000

-0.04302

-0.06514

7

0.00000

-0.04302

0.06514

8

0.00000

-0.00494

-0.05018

9

0.00000

-0.00494

0.05018

10

0.00000

0.07101

0.00000

11

0.00000

-0.14729

0.00000

12

0.00000

-0.13586

0.18649

13

0.00000

-0.13586

-0.18649

14

0.00000

0.09606

0.40246

15

0.00000

0.09606

-0.40246

16

0.00000

-0.09510

0.20932

17

0.00000

-0.09510

-0.20932

18

0.00000

-0.31540

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons