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)

-385.33887

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)

0.09476
b
(cm-1)

0.04104
c
(cm-1)

0.02864

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.36944

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1223.90700

IR Intesity
(km/mol)

3.30800

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.28000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.05233

0.00000

2

0.00000

0.03383

-0.01509

3

0.00000

0.03383

0.01509

4

0.00000

-0.02360

-0.03859

5

0.00000

-0.02360

0.03859

6

0.00000

0.06651

-0.07711

7

0.00000

0.06651

0.07711

8

0.00000

-0.04579

-0.02311

9

0.00000

-0.04579

0.02311

10

0.00000

-0.02227

0.00000

11

0.00000

-0.47187

0.00000

12

0.00000

0.13435

-0.10790

13

0.00000

0.13435

0.10790

14

0.00000

-0.00409

0.02114

15

0.00000

-0.00409

-0.02114

16

0.00000

0.04564

-0.31781

17

0.00000

0.04564

0.31781

18

0.00000

0.27131

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons