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)

-385.33849

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

4-31g

Symmetry Group
C2v

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

Rotational Constants

a
(cm-1)

0.09497
b
(cm-1)

0.04175
c
(cm-1)

0.02900

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.45804

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1277.80900

IR Intesity
(km/mol)

5.74700

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-0.36900

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.07585

0.00000

2

0.00000

0.03546

0.03594

3

0.00000

0.03546

-0.03594

4

0.00000

-0.00028

0.01326

5

0.00000

-0.00029

-0.01326

6

0.00000

-0.02658

0.01616

7

0.00000

-0.02658

-0.01616

8

0.00000

0.06885

-0.05499

9

0.00000

0.06885

0.05499

10

0.00000

-0.03538

0.00000

11

0.00000

-0.22523

0.00000

12

0.00000

0.04212

-0.04390

13

0.00000

0.04214

0.04393

14

0.00000

-0.05043

-0.21411

15

0.00000

-0.05043

0.21408

16

0.00000

-0.10701

0.47650

17

0.00000

-0.10701

-0.47651

18

0.00000

-0.06396

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons