Azulene (C10H8)

General Molecule Info

Charge: -1

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

1504.28300

IR Intesity
(km/mol)

10.69700

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.50300

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.02245

2

0.00000

0.03740

0.01138

3

0.00000

-0.03740

0.01138

4

0.00000

0.00907

0.05670

5

0.00000

-0.00907

0.05670

6

0.00000

0.05793

0.00264

7

0.00000

-0.05793

0.00264

8

0.00000

0.05233

-0.08341

9

0.00000

-0.05233

-0.08341

10

0.00000

0.00000

0.08096

11

0.00000

0.00000

-0.02761

12

0.00000

0.10689

-0.17324

13

0.00000

-0.10689

-0.17324

14

0.00000

-0.07423

-0.33298

15

0.00000

0.07423

-0.33298

16

0.00000

-0.05747

0.27346

17

0.00000

0.05747

0.27346

18

0.00000

0.00000

0.09869

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Theoretical spectral database of polycyclic aromatic hydrocarbons