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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Acenaphthene++ (C12H10++)
Molecular Formula
C12H10++
Mass
154.078250 u.
InChIKey
VQAIVWJCKPNPCH-UHFFFAOYSA-N
InChI
1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C12H10++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-462.694352

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.047339 b
0.038854 c
0.021505

Task: FREQUENCIES C12H10++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-462.694352

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.047339 b
0.038854 c
0.021505

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C12H10++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-462.665050

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.045812 b
0.039643 c
0.021419

Task: FREQUENCIES C12H10++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-462.665050

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.045812 b
0.039642 c
0.021419

Vibration Analisys

Harmonic: link
Anharmonic: None