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)

1484.17900

IR Intesity
(km/mol)

52.47700

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

1.11400

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.14475

0.00000

2

0.00000

0.02526

-0.04222

3

0.00000

0.02526

0.04222

4

0.00000

0.03172

0.02718

5

0.00000

0.03172

-0.02718

6

0.00000

-0.03625

-0.07347

7

0.00000

-0.03625

0.07347

8

0.00000

0.01555

-0.02494

9

0.00000

0.01555

0.02494

10

0.00000

-0.00748

0.00000

11

0.00000

0.55377

0.00000

12

0.00000

0.20189

-0.16735

13

0.00000

0.20189

0.16735

14

0.00000

0.02322

-0.03925

15

0.00000

0.02322

0.03925

16

0.00000

-0.01855

0.08102

17

0.00000

-0.01855

-0.08102

18

0.00000

-0.01846

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons