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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Pentacene++ (C22H14++)
Molecular Formula
C22H14++
Mass
278.109550 u.
InChIKey
SQQGYIUWFNACND-UHFFFAOYSA-N
InChI
1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C22H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-846.399325

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.043801 b
0.003923 c
0.003601

Task: FREQUENCIES C22H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-846.399325

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.043801 b
0.003923 c
0.003601

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C22H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-846.375780

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.043921 b
0.003900 c
0.003582

Task: FREQUENCIES C22H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-846.375780

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.043921 b
0.003900 c
0.003582

Vibration Analisys

Harmonic: link
Anharmonic: None