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)

-385.87618

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)

0.09453
b
(cm-1)

0.04092
c
(cm-1)

0.02856

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.38427

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

3116.89300

IR Intesity
(km/mol)

6.27700

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.38500

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.04269

2

0.00000

0.00757

-0.00889

3

0.00000

-0.00757

-0.00889

4

0.00000

-0.04628

0.01057

5

0.00000

0.04628

0.01057

6

0.00000

-0.00055

0.00145

7

0.00000

0.00055

0.00145

8

0.00000

-0.00144

-0.00034

9

0.00000

0.00144

-0.00034

10

0.00000

0.00000

-0.00021

11

0.00000

0.00000

-0.50905

12

0.00000

0.10074

0.08677

13

0.00000

-0.10074

0.08677

14

0.00000

0.54342

-0.11830

15

0.00000

-0.54342

-0.11830

16

0.00000

0.01361

0.00260

17

0.00000

-0.01361

0.00260

18

0.00000

0.00000

-0.00545

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Theoretical spectral database of polycyclic aromatic hydrocarbons