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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Azulene++ (C10H8++)
Molecular Formula
C10H8++
Mass
128.062600 u.
InChIKey
ITOSVZFGFBJTEY-UHFFFAOYSA-N
InChI
1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C10H8++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-385.190896

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.095824 b
0.040405 c
0.028421

Task: FREQUENCIES C10H8++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-385.190896

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.095824 b
0.040405 c
0.028421

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C10H8++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-385.168839

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.092184 b
0.041369 c
0.028555

Task: FREQUENCIES C10H8++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-385.168839

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.092184 b
0.041369 c
0.028555

Vibration Analisys

Harmonic: link
Anharmonic: None