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)

-385.60867

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

CC-PVDZ

Symmetry Group
C2v

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

Rotational Constants

a
(cm-1)

0.09587
b
(cm-1)

0.04112
c
(cm-1)

0.02878

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.18402

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1491.54400

IR Intesity
(km/mol)

53.46000

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-1.12500

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.08076

0.00000

2

0.00000

0.08841

0.10802

3

0.00000

0.08841

-0.10802

4

0.00000

-0.02530

0.09179

5

0.00000

-0.02530

-0.09179

6

0.00000

0.00347

-0.04310

7

0.00000

0.00347

0.04310

8

0.00000

-0.01087

0.00259

9

0.00000

-0.01087

-0.00259

10

0.00000

0.02092

0.00000

11

0.00000

-0.09229

0.00000

12

0.00000

-0.17238

0.21342

13

0.00000

-0.17238

-0.21342

14

0.00000

-0.06718

-0.08128

15

0.00000

-0.06718

0.08128

16

0.00000

-0.01083

-0.00579

17

0.00000

-0.01083

0.00579

18

0.00000

-0.02118

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons