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)

1374.44400

IR Intesity
(km/mol)

1.80000

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-0.20600

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.03938

0.00000

2

0.00000

-0.01409

0.01160

3

0.00000

-0.01409

-0.01160

4

0.00000

0.00027

0.04704

5

0.00000

0.00027

-0.04704

6

0.00000

0.03917

0.07395

7

0.00000

0.03917

-0.07395

8

0.00000

-0.02365

0.07777

9

0.00000

-0.02365

-0.07777

10

0.00000

-0.00642

0.00000

11

0.00000

0.05725

0.00000

12

0.00000

0.14693

-0.21212

13

0.00000

0.14693

0.21212

14

0.00000

-0.09158

-0.36434

15

0.00000

-0.09158

0.36434

16

0.00000

0.08567

-0.25278

17

0.00000

0.08567

0.25278

18

0.00000

0.16541

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons