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)

-385.60867

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

CC-PVDZ

Symmetry Group
C2v

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

Rotational Constants

a
(cm-1)

0.09587
b
(cm-1)

0.04112
c
(cm-1)

0.02878

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.18402

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

3208.62100

IR Intesity
(km/mol)

26.49800

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.79200

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.05189

2

0.00000

0.03144

-0.02451

3

0.00000

-0.03144

-0.02451

4

0.00000

-0.01649

0.00420

5

0.00000

0.01649

0.00420

6

0.00000

-0.00001

0.00077

7

0.00000

0.00001

0.00077

8

0.00000

-0.01432

-0.00453

9

0.00000

0.01432

-0.00453

10

0.00000

0.00000

0.00955

11

0.00000

0.00000

0.59205

12

0.00000

0.35222

0.28540

13

0.00000

-0.35222

0.28540

14

0.00000

0.18888

-0.04016

15

0.00000

-0.18888

-0.04016

16

0.00000

0.16598

0.05272

17

0.00000

-0.16598

0.05272

18

0.00000

0.00000

-0.11040

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Theoretical spectral database of polycyclic aromatic hydrocarbons