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)

-385.71438

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

CC-PVTZ

Symmetry Group
C2v

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

Rotational Constants

a
(cm-1)

0.09692
b
(cm-1)

0.04154
c
(cm-1)

0.02908

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.16806

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1064.17300

IR Intesity
(km/mol)

0.30000

Eigenvectors

Diff mu X
(Debye)

-0.08400

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.10419

0.00000

0.00000

2

-0.07991

0.00000

0.00000

3

-0.07991

0.00000

0.00000

4

0.03623

0.00000

0.00000

5

0.03623

0.00000

0.00000

6

-0.00695

0.00000

0.00000

7

-0.00695

0.00000

0.00000

8

0.00325

0.00000

0.00000

9

0.00325

0.00000

0.00000

10

-0.00079

0.00000

0.00000

11

-0.53869

0.00000

0.00000

12

0.40298

0.00000

0.00000

13

0.40298

0.00000

0.00000

14

-0.17773

0.00000

0.00000

15

-0.17773

0.00000

0.00000

16

-0.00355

0.00000

0.00000

17

-0.00355

0.00000

0.00000

18

-0.00733

0.00000

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons