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)

-385.71438

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)

499.94100

IR Intesity
(km/mol)

14.51500

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.58600

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.01597

0.00000

2

0.00000

0.06618

-0.12023

3

0.00000

0.06618

0.12023

4

0.00000

0.01915

0.09545

5

0.00000

0.01915

-0.09545

6

0.00000

0.01479

0.04755

7

0.00000

0.01479

-0.04755

8

0.00000

-0.05944

-0.01250

9

0.00000

-0.05944

0.01250

10

0.00000

-0.07827

0.00000

11

0.00000

-0.12994

0.00000

12

0.00000

0.04574

0.14520

13

0.00000

0.04574

-0.14520

14

0.00000

0.01523

0.07498

15

0.00000

0.01523

-0.07498

16

0.00000

-0.07886

0.04507

17

0.00000

-0.07886

-0.04507

18

0.00000

-0.06099

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons