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)

-385.33887

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

4-31g

Symmetry Group
C2v

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

Rotational Constants

a
(cm-1)

0.09476
b
(cm-1)

0.04104
c
(cm-1)

0.02864

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.36944

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1436.94400

IR Intesity
(km/mol)

21.53100

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-0.71400

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.09956

0.00000

2

0.00000

0.08766

0.03583

3

0.00000

0.08766

-0.03583

4

0.00000

-0.04323

-0.01377

5

0.00000

-0.04323

0.01377

6

0.00000

0.02757

-0.04666

7

0.00000

0.02757

0.04666

8

0.00000

-0.03705

-0.04322

9

0.00000

-0.03705

0.04322

10

0.00000

0.07234

0.00000

11

0.00000

0.24574

0.00000

12

0.00000

-0.18668

0.29665

13

0.00000

-0.18668

-0.29665

14

0.00000

-0.00979

0.12996

15

0.00000

-0.00979

-0.12996

16

0.00000

-0.08407

0.07320

17

0.00000

-0.08407

-0.07320

18

0.00000

-0.19296

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons