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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Hexacene++ (C26H16++)
Molecular Formula
C26H16++
Mass
328.125201 u.
InChIKey
KBPADUMQPDMBQT-UHFFFAOYSA-N
InChI
1S/C26H16/c1-2-6-18-10-22-14-26-16-24-12-20-8-4-3-7-19(20)11-23(24)15-25(26)13-21(22)9-17(18)5-1/h1-16H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C26H16++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1000.098873

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.036722 b
0.002387 c
0.002242

Task: FREQUENCIES C26H16++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1000.098873

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.036721 b
0.002387 c
0.002242

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C26H16++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1000.080561

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.036806 b
0.002376 c
0.002232

Task: FREQUENCIES C26H16++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1000.080561

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.036805 b
0.002376 c
0.002232

Vibration Analisys

Harmonic: link
Anharmonic: None