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)

1634.31500

IR Intesity
(km/mol)

7.61200

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.42400

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.12716

0.00000

2

0.00000

0.06902

-0.00071

3

0.00000

0.06902

0.00071

4

0.00000

-0.05050

-0.09527

5

0.00000

-0.05050

0.09527

6

0.00000

0.04220

0.08744

7

0.00000

0.04220

-0.08744

8

0.00000

-0.00486

0.01091

9

0.00000

-0.00486

-0.01091

10

0.00000

-0.00868

0.00000

11

0.00000

0.22965

0.00000

12

0.00000

-0.00043

0.09628

13

0.00000

-0.00043

-0.09628

14

0.00000

0.01487

0.22980

15

0.00000

0.01487

-0.22980

16

0.00000

0.01262

-0.03832

17

0.00000

0.01262

0.03832

18

0.00000

0.00346

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons