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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Phenanthrene++ (C14H10++)
Molecular Formula
C14H10++
Mass
178.078250 u.
InChIKey
JOKJBTDLCASFSW-UHFFFAOYSA-N
InChI
1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C14H10++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-538.937044

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.055171 b
0.017732 c
0.013419

Task: FREQUENCIES C14H10++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-538.937044

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.055171 b
0.017732 c
0.013419

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C14H10++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-538.934378

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.052889 b
0.018269 c
0.013578

Task: FREQUENCIES C14H10++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-538.934378

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.052889 b
0.018269 c
0.013578

Vibration Analisys

Harmonic: link
Anharmonic: None