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)

-385.59031

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)

0.09601
b
(cm-1)

0.04114
c
(cm-1)

0.02880

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.20118

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

523.99300

IR Intesity
(km/mol)

19.37500

Eigenvectors

Diff mu X
(Debye)

-0.67700

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.00380

0.00000

0.00000

2

0.00372

0.00000

0.00000

3

0.00372

0.00000

0.00000

4

0.00829

0.00000

0.00000

5

0.00829

0.00000

0.00000

6

0.07136

0.00000

0.00000

7

0.07136

0.00000

0.00000

8

-0.10576

0.00000

0.00000

9

-0.10576

0.00000

0.00000

10

0.13511

0.00000

0.00000

11

-0.07403

0.00000

0.00000

12

-0.07245

0.00000

0.00000

13

-0.07245

0.00000

0.00000

14

-0.11357

0.00000

0.00000

15

-0.11357

0.00000

0.00000

16

-0.39040

0.00000

0.00000

17

-0.39040

0.00000

0.00000

18

0.19630

0.00000

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons