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)

-385.71438

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

CC-PVTZ

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Rotational Constants

a
(cm-1)

0.09692
b
(cm-1)

0.04154
c
(cm-1)

0.02908

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.16806

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1387.81400

IR Intesity
(km/mol)

4.51900

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.32700

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.03474

0.00000

2

0.00000

0.01246

-0.01186

3

0.00000

0.01246

0.01186

4

0.00000

0.00753

-0.04012

5

0.00000

0.00753

0.04012

6

0.00000

-0.05119

-0.07481

7

0.00000

-0.05119

0.07481

8

0.00000

0.02763

-0.07217

9

0.00000

0.02763

0.07217

10

0.00000

0.00678

0.00000

11

0.00000

-0.04264

0.00000

12

0.00000

-0.12261

0.18070

13

0.00000

-0.12261

-0.18070

14

0.00000

0.10089

0.38115

15

0.00000

0.10089

-0.38115

16

0.00000

-0.08581

0.27103

17

0.00000

-0.08581

-0.27103

18

0.00000

-0.15149

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons