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)

1251.79300

IR Intesity
(km/mol)

4.77400

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.33600

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.01417

2

0.00000

0.03878

0.06329

3

0.00000

-0.03878

0.06329

4

0.00000

0.01390

-0.05180

5

0.00000

-0.01390

-0.05180

6

0.00000

0.00060

-0.06355

7

0.00000

-0.00060

-0.06355

8

0.00000

0.04201

0.02203

9

0.00000

-0.04201

0.02203

10

0.00000

0.00000

0.03492

11

0.00000

0.00000

-0.01702

12

0.00000

-0.31199

0.40133

13

0.00000

0.31199

0.40133

14

0.00000

-0.02044

-0.22233

15

0.00000

0.02044

-0.22233

16

0.00000

0.04301

0.04311

17

0.00000

-0.04301

0.04311

18

0.00000

0.00000

0.04078

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Theoretical spectral database of polycyclic aromatic hydrocarbons