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)

1067.52200

IR Intesity
(km/mol)

0.55300

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-0.11400

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.07558

0.00000

2

0.00000

-0.01721

0.03954

3

0.00000

-0.01721

-0.03954

4

0.00000

-0.08001

0.05218

5

0.00000

-0.08001

-0.05218

6

0.00000

0.07905

-0.00742

7

0.00000

0.07905

0.00742

8

0.00000

-0.04496

-0.02956

9

0.00000

-0.04496

0.02956

10

0.00000

0.00973

0.00000

11

0.00000

0.23191

0.00000

12

0.00000

0.07688

-0.16491

13

0.00000

0.07688

0.16491

14

0.00000

-0.05187

0.20722

15

0.00000

-0.05187

-0.20722

16

0.00000

-0.10406

0.13849

17

0.00000

-0.10406

-0.13849

18

0.00000

0.41378

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons