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)

-385.59031

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)

0.09601
b
(cm-1)

0.04114
c
(cm-1)

0.02880

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.20118

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

3205.26600

IR Intesity
(km/mol)

0.29600

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.08400

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.07100

2

0.00000

0.02560

-0.01783

3

0.00000

-0.02560

-0.01783

4

0.00000

-0.00997

0.00336

5

0.00000

0.00997

0.00336

6

0.00000

0.00052

0.00044

7

0.00000

-0.00052

0.00044

8

0.00000

-0.00035

0.00005

9

0.00000

0.00035

0.00005

10

0.00000

0.00000

0.00065

11

0.00000

0.00000

0.80428

12

0.00000

0.26672

0.21322

13

0.00000

-0.26672

0.21322

14

0.00000

0.11163

-0.02535

15

0.00000

-0.11163

-0.02535

16

0.00000

0.00369

-0.00012

17

0.00000

-0.00369

-0.00012

18

0.00000

0.00000

-0.00951

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons