Azulene (C10H8)

General Molecule Info

Charge: 2

Inchi:1S/C10H9/c1-2-5-9-7-4-8-10(9)6-3-1/h1-7H,8H2/q+2

Electronic States

Energy
(eV)

-385.71438

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

CC-PVTZ

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Rotational Constants

a
(cm-1)

0.09692
b
(cm-1)

0.04154
c
(cm-1)

0.02908

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.16806

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1505.12200

IR Intesity
(km/mol)

2.32000

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.23400

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.02063

2

0.00000

0.03664

0.01037

3

0.00000

-0.03664

0.01037

4

0.00000

0.01359

0.06023

5

0.00000

-0.01359

0.06023

6

0.00000

0.05257

-0.00349

7

0.00000

-0.05257

-0.00349

8

0.00000

0.05436

-0.08541

9

0.00000

-0.05436

-0.08541

10

0.00000

0.00000

0.08762

11

0.00000

0.00000

-0.02562

12

0.00000

0.10512

-0.17134

13

0.00000

-0.10512

-0.17134

14

0.00000

-0.06824

-0.32041

15

0.00000

0.06824

-0.32041

16

0.00000

-0.05392

0.27153

17

0.00000

0.05392

0.27153

18

0.00000

0.00000

0.10423

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Theoretical spectral database of polycyclic aromatic hydrocarbons