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)

1085.25600

IR Intesity
(km/mol)

5.99900

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-0.37700

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.07728

0.00000

2

0.00000

-0.02121

0.04942

3

0.00000

-0.02121

-0.04942

4

0.00000

-0.06973

0.06313

5

0.00000

-0.06973

-0.06313

6

0.00000

0.06720

0.00018

7

0.00000

0.06720

-0.00018

8

0.00000

0.00825

-0.05594

9

0.00000

0.00825

0.05594

10

0.00000

-0.07123

0.00000

11

0.00000

0.30564

0.00000

12

0.00000

0.08533

-0.18618

13

0.00000

0.08533

0.18618

14

0.00000

-0.02931

0.25901

15

0.00000

-0.02931

-0.25901

16

0.00000

0.03890

-0.14442

17

0.00000

0.03890

0.14442

18

0.00000

-0.19884

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons