Azulene (C10H8)

General Molecule Info

Charge: 2

Inchi:1S/C10H9/c1-2-5-9-7-4-8-10(9)6-3-1/h1-7H,8H2/q+2

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)

1166.95600

IR Intesity
(km/mol)

3.86100

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-0.30200

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.02851

0.00000

2

0.00000

-0.02424

0.04222

3

0.00000

-0.02424

-0.04222

4

0.00000

0.02766

0.04934

5

0.00000

0.02766

-0.04934

6

0.00000

-0.06246

0.11649

7

0.00000

-0.06246

-0.11649

8

0.00000

0.03498

0.03753

9

0.00000

0.03498

-0.03753

10

0.00000

0.02544

0.00000

11

0.00000

0.31701

0.00000

12

0.00000

-0.06555

0.00501

13

0.00000

-0.06555

-0.00501

14

0.00000

0.01295

-0.00172

15

0.00000

0.01295

0.00172

16

0.00000

-0.05595

0.33097

17

0.00000

-0.05595

-0.33097

18

0.00000

-0.16936

0.00000

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons