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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Bisanthene++ (C28H14++)
Molecular Formula
C28H14++
Mass
350.109550 u.
InChIKey
RGRVHYRLOKMHBA-UHFFFAOYSA-N
InChI
1S/C28H14/c1-5-15-13-16-6-3-11-21-22-12-4-8-18-14-17-7-2-10-20-19(9-1)23(15)27(25(16)21)28(24(17)20)26(18)22/h1-14H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C28H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1075.181625

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.007921 b
0.007594 c
0.003877

Task: FREQUENCIES C28H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1075.181625

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.007921 b
0.007594 c
0.003877

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C28H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1075.137431

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.007954 b
0.007538 c
0.003870

Task: FREQUENCIES C28H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1075.137431

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.007954 b
0.007539 c
0.003870

Vibration Analisys

Harmonic: link
Anharmonic: None