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)

494.14500

IR Intesity
(km/mol)

6.20400

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.38300

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.01021

0.00000

2

0.00000

0.05747

-0.11766

3

0.00000

0.05747

0.11766

4

0.00000

0.02448

0.09550

5

0.00000

0.02448

-0.09550

6

0.00000

0.02718

0.04537

7

0.00000

0.02718

-0.04537

8

0.00000

-0.05939

-0.00404

9

0.00000

-0.05939

0.00404

10

0.00000

-0.08794

0.00000

11

0.00000

-0.13503

0.00000

12

0.00000

0.03366

0.14680

13

0.00000

0.03366

-0.14680

14

0.00000

0.02369

0.08809

15

0.00000

0.02369

-0.08809

16

0.00000

-0.08246

0.06630

17

0.00000

-0.08246

-0.06630

18

0.00000

-0.07390

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons