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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Benzo[g,h,i]perylene++ (C22H12++)
Molecular Formula
C22H12++
Mass
276.093900 u.
InChIKey
ZBLVDWIFVQXICA-UHFFFAOYSA-N
InChI
1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C22H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-845.199507

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.014658 b
0.011177 c
0.006342

Task: FREQUENCIES C22H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-845.199507

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.014658 b
0.011177 c
0.006342

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C22H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-845.183101

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.014871 b
0.011000 c
0.006323

Task: FREQUENCIES C22H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-845.183101

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.014871 b
0.011000 c
0.006323

Vibration Analisys

Harmonic: link
Anharmonic: None