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)

-385.87618

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

6-31+G*

Symmetry Group
C2v

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

Rotational Constants

a
(cm-1)

0.09453
b
(cm-1)

0.04092
c
(cm-1)

0.02856

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.38427

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1262.26000

IR Intesity
(km/mol)

55.98500

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-1.15100

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.01399

2

0.00000

0.02212

-0.02824

3

0.00000

-0.02212

-0.02824

4

0.00000

0.00225

0.01697

5

0.00000

-0.00225

0.01697

6

0.00000

-0.03019

0.11762

7

0.00000

0.03019

0.11762

8

0.00000

-0.09532

-0.01682

9

0.00000

0.09532

-0.01682

10

0.00000

0.00000

-0.09109

11

0.00000

0.00000

0.01072

12

0.00000

0.00596

-0.06628

13

0.00000

-0.00596

-0.06628

14

0.00000

-0.06793

-0.27244

15

0.00000

0.06793

-0.27244

16

0.00000

-0.04657

-0.21983

17

0.00000

0.04657

-0.21983

18

0.00000

0.00000

-0.10757

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons