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)

-385.33887

Description
D0

Multiplicity
2

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)

0.09476
b
(cm-1)

0.04104
c
(cm-1)

0.02864

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.36944

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1497.74400

IR Intesity
(km/mol)

0.01500

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-0.01900

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.06258

0.00000

2

0.00000

-0.02593

-0.07247

3

0.00000

-0.02593

0.07247

4

0.00000

0.03067

0.00675

5

0.00000

0.03067

-0.00675

6

0.00000

-0.01337

-0.08422

7

0.00000

-0.01337

0.08422

8

0.00000

-0.01839

-0.04201

9

0.00000

-0.01839

0.04201

10

0.00000

0.06065

0.00000

11

0.00000

0.40036

0.00000

12

0.00000

0.26283

-0.27031

13

0.00000

0.26283

0.27031

14

0.00000

0.02084

-0.07028

15

0.00000

0.02084

0.07028

16

0.00000

-0.07659

0.11163

17

0.00000

-0.07659

-0.11163

18

0.00000

-0.14827

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons