Azulene (C10H8)

General Molecule Info

Charge: 2

Inchi:1S/C10H9/c1-2-5-9-7-4-8-10(9)6-3-1/h1-7H,8H2/q+2

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)

1309.10900

IR Intesity
(km/mol)

0.19100

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.06700

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.05693

0.00000

2

0.00000

-0.03151

-0.04506

3

0.00000

-0.03151

0.04506

4

0.00000

-0.02790

-0.03529

5

0.00000

-0.02790

0.03529

6

0.00000

0.04800

-0.00803

7

0.00000

0.04800

0.00803

8

0.00000

0.01417

-0.04504

9

0.00000

0.01417

0.04504

10

0.00000

-0.04359

0.00000

11

0.00000

0.43756

0.00000

12

0.00000

-0.23230

0.29111

13

0.00000

-0.23230

-0.29111

14

0.00000

-0.09152

-0.32404

15

0.00000

-0.09152

0.32404

16

0.00000

-0.01520

0.04998

17

0.00000

-0.01520

-0.04998

18

0.00000

0.01571

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons