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)

-385.60867

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

CC-PVDZ

Symmetry Group
C2v

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

Rotational Constants

a
(cm-1)

0.09587
b
(cm-1)

0.04112
c
(cm-1)

0.02878

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.18402

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1307.04600

IR Intesity
(km/mol)

0.03600

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.02900

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.03573

0.00000

2

0.00000

-0.02174

-0.03374

3

0.00000

-0.02174

0.03374

4

0.00000

-0.03314

-0.02818

5

0.00000

-0.03314

0.02818

6

0.00000

0.05484

-0.00492

7

0.00000

0.05484

0.00492

8

0.00000

0.02363

-0.05371

9

0.00000

0.02363

0.05371

10

0.00000

-0.06108

0.00000

11

0.00000

0.38081

0.00000

12

0.00000

-0.20599

0.26096

13

0.00000

-0.20599

-0.26096

14

0.00000

-0.11125

-0.38338

15

0.00000

-0.11125

0.38338

16

0.00000

-0.01205

0.06930

17

0.00000

-0.01205

-0.06930

18

0.00000

0.01797

0.00000

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons