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)

-385.59031

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

6-31+G*

Symmetry Group
C2v

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

Rotational Constants

a
(cm-1)

0.09601
b
(cm-1)

0.04114
c
(cm-1)

0.02880

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.20118

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1242.11600

IR Intesity
(km/mol)

0.42500

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.10000

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.03076

2

0.00000

-0.02305

-0.06770

3

0.00000

0.02305

-0.06770

4

0.00000

-0.01043

0.03955

5

0.00000

0.01043

0.03955

6

0.00000

-0.02954

0.11152

7

0.00000

0.02954

0.11152

8

0.00000

-0.07227

-0.03738

9

0.00000

0.07227

-0.03738

10

0.00000

0.00000

-0.04631

11

0.00000

0.00000

0.03428

12

0.00000

0.21037

-0.30413

13

0.00000

-0.21037

-0.30413

14

0.00000

-0.02736

-0.01034

15

0.00000

0.02736

-0.01034

16

0.00000

-0.05478

-0.12986

17

0.00000

0.05478

-0.12986

18

0.00000

0.00000

-0.05565

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Theoretical spectral database of polycyclic aromatic hydrocarbons