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)

3198.97600

IR Intesity
(km/mol)

11.39000

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-0.51900

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.00363

0.00000

2

0.00000

-0.03583

0.03085

3

0.00000

-0.03583

-0.03085

4

0.00000

-0.03507

0.00914

5

0.00000

-0.03507

-0.00914

6

0.00000

0.00119

0.00128

7

0.00000

0.00119

-0.00128

8

0.00000

-0.00143

-0.00042

9

0.00000

-0.00143

0.00042

10

0.00000

0.00001

0.00000

11

0.00000

-0.00608

0.00000

12

0.00000

0.41536

0.33788

13

0.00000

0.41536

-0.33788

14

0.00000

0.39887

-0.08764

15

0.00000

0.39887

0.08764

16

0.00000

0.01476

0.00431

17

0.00000

0.01476

-0.00431

18

0.00000

-0.00107

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons