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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Acenaphthylene (C12H8)
Molecular Formula
C12H8
Mass
152.062600 u.
InChIKey
HXGDTGSAIMULJN-UHFFFAOYSA-N
InChI
1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H
Related Molecules
Electronic States :




 
States found : 2

Task: OPTIMIZE C12H8/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-462.184267

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.050062 b
0.040469 c
0.022379

Task: FREQUENCIES C12H8/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-462.184267

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.050063 b
0.040469 c
0.022378

Vibration Analisys

Harmonic: link
Anharmonic: None