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)

3172.81600

IR Intesity
(km/mol)

116.13600

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-1.65800

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.00028

0.00000

2

0.00000

-0.00088

0.00065

3

0.00000

-0.00088

-0.00065

4

0.00000

-0.00326

0.00084

5

0.00000

-0.00326

-0.00084

6

0.00000

0.00034

-0.00279

7

0.00000

0.00034

0.00279

8

0.00000

-0.05549

-0.01849

9

0.00000

-0.05549

0.01849

10

0.00000

0.00361

0.00000

11

0.00000

-0.00084

0.00000

12

0.00000

0.01058

0.00976

13

0.00000

0.01058

-0.00976

14

0.00000

0.03811

-0.00629

15

0.00000

0.03811

0.00629

16

0.00000

0.64098

0.20598

17

0.00000

0.64098

-0.20598

18

0.00000

-0.01279

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons