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)

-385.33849

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

4-31g

Symmetry Group
C2v

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

Rotational Constants

a
(cm-1)

0.09497
b
(cm-1)

0.04175
c
(cm-1)

0.02900

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.45804

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

3244.31700

IR Intesity
(km/mol)

17.55400

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-0.64500

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.00030

0.00000

2

0.00000

-0.00019

-0.00016

3

0.00000

-0.00019

0.00016

4

0.00000

-0.00100

0.00014

5

0.00000

-0.00100

-0.00014

6

0.00000

0.00081

-0.00268

7

0.00000

0.00081

0.00268

8

0.00000

-0.05631

-0.01949

9

0.00000

-0.05631

0.01949

10

0.00000

0.00448

0.00000

11

0.00000

0.00013

0.00000

12

0.00000

0.00136

0.00149

13

0.00000

0.00137

-0.00149

14

0.00000

0.01063

-0.00089

15

0.00000

0.01063

0.00089

16

0.00000

0.63724

0.21773

17

0.00000

0.63724

-0.21773

18

0.00000

-0.00558

0.00000

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons