Azulene (C10H8)

General Molecule Info

Charge: -1

Inchi:1S/C10H9/c1-2-5-9-7-4-8-10(9)6-3-1/h1-3,5-8H,4H2/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)

972.53000

IR Intesity
(km/mol)

1.26600

Eigenvectors

Diff mu X
(Debye)

0.17300

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00871

0.00000

0.00000

2

0.00119

0.00000

0.00000

3

0.00119

0.00000

0.00000

4

-0.00746

0.00000

0.00000

5

-0.00746

0.00000

0.00000

6

-0.00339

0.00000

0.00000

7

-0.00339

0.00000

0.00000

8

0.06445

0.00000

0.00000

9

0.06445

0.00000

0.00000

10

-0.12762

0.00000

0.00000

11

-0.04783

0.00000

0.00000

12

-0.01379

0.00000

0.00000

13

-0.01379

0.00000

0.00000

14

0.05636

0.00000

0.00000

15

0.05636

0.00000

0.00000

16

-0.31358

0.00000

0.00000

17

-0.31358

0.00000

0.00000

18

0.70083

0.00000

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons