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)

904.20500

IR Intesity
(km/mol)

0.19100

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.06700

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.14118

2

0.00000

0.09646

-0.06090

3

0.00000

-0.09646

-0.06090

4

0.00000

0.08464

-0.04256

5

0.00000

-0.08464

-0.04256

6

0.00000

0.02139

0.02454

7

0.00000

-0.02139

0.02454

8

0.00000

0.05708

0.02299

9

0.00000

-0.05708

0.02299

10

0.00000

0.00000

-0.04242

11

0.00000

0.00000

0.14033

12

0.00000

-0.06191

-0.10256

13

0.00000

0.06191

-0.10256

14

0.00000

0.10707

0.05949

15

0.00000

-0.10707

0.05949

16

0.00000

0.04305

0.07246

17

0.00000

-0.04305

0.07246

18

0.00000

0.00000

-0.04288

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Theoretical spectral database of polycyclic aromatic hydrocarbons