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)

-385.08486

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)

0.09616
b
(cm-1)

0.04121
c
(cm-1)

0.02885

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.23901

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1435.58200

IR Intesity
(km/mol)

126.71500

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

1.73200

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.00762

0.00000

2

0.00000

0.01306

0.01239

3

0.00000

0.01306

-0.01239

4

0.00000

0.01679

-0.00435

5

0.00000

0.01679

0.00435

6

0.00000

-0.05874

-0.01815

7

0.00000

-0.05874

0.01815

8

0.00000

0.07686

0.00858

9

0.00000

0.07686

-0.00858

10

0.00000

-0.15808

0.00000

11

0.00000

-0.09336

0.00000

12

0.00000

-0.05797

0.07329

13

0.00000

-0.05797

-0.07329

14

0.00000

0.06331

0.20985

15

0.00000

0.06331

-0.20985

16

0.00000

0.08818

0.00896

17

0.00000

0.08818

-0.00896

18

0.00000

0.55562

0.00000

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons