Azulene (C10H8)

General Molecule Info

Charge: -1

Inchi:1S/C10H9/c1-2-5-9-7-4-8-10(9)6-3-1/h1-3,5-8H,4H2/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)

3234.29300

IR Intesity
(km/mol)

82.74700

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

1.39900

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.00053

0.00000

2

0.00000

-0.00855

0.00665

3

0.00000

-0.00855

-0.00665

4

0.00000

-0.01527

0.00332

5

0.00000

-0.01527

-0.00332

6

0.00000

0.00050

-0.00063

7

0.00000

0.00050

0.00063

8

0.00000

-0.05281

-0.01673

9

0.00000

-0.05281

0.01673

10

0.00000

0.00292

0.00000

11

0.00000

-0.00052

0.00000

12

0.00000

0.10041

0.08202

13

0.00000

0.10041

-0.08202

14

0.00000

0.18269

-0.03865

15

0.00000

0.18269

0.03865

16

0.00000

0.60422

0.19607

17

0.00000

0.60422

-0.19607

18

0.00000

-0.00221

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons