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)

-385.33849

Description
S0

Multiplicity
1

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)

0.09497
b
(cm-1)

0.04175
c
(cm-1)

0.02900

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.45804

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1463.24500

IR Intesity
(km/mol)

0.02000

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-0.02200

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.05386

0.00000

2

0.00000

-0.00179

0.02719

3

0.00000

-0.00179

-0.02719

4

0.00000

0.02419

0.07459

5

0.00000

0.02419

-0.07459

6

0.00000

-0.02302

0.04801

7

0.00000

-0.02303

-0.04801

8

0.00000

0.02673

0.08656

9

0.00000

0.02673

-0.08656

10

0.00000

-0.07397

0.00000

11

0.00000

0.06919

0.00000

12

0.00000

0.14510

-0.20861

13

0.00000

0.14510

0.20860

14

0.00000

-0.04014

-0.22918

15

0.00000

-0.04013

0.22916

16

0.00000

0.12380

-0.16288

17

0.00000

0.12380

0.16287

18

0.00000

0.37360

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons