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)

-385.59031

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)

1293.58300

IR Intesity
(km/mol)

2.29300

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-0.23300

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.06546

0.00000

2

0.00000

0.02038

0.02077

3

0.00000

0.02038

-0.02077

4

0.00000

-0.02003

-0.01299

5

0.00000

-0.02003

0.01299

6

0.00000

0.03892

0.03139

7

0.00000

0.03892

-0.03139

8

0.00000

0.03177

-0.07178

9

0.00000

0.03177

0.07178

10

0.00000

-0.03362

0.00000

11

0.00000

-0.47346

0.00000

12

0.00000

0.20523

-0.24967

13

0.00000

0.20523

0.24967

14

0.00000

-0.05970

-0.18285

15

0.00000

-0.05970

0.18285

16

0.00000

-0.07240

0.26081

17

0.00000

-0.07240

-0.26081

18

0.00000

-0.18481

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons