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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Benzo[a]pyrene++ (C20H12++)
Molecular Formula
C20H12++
Mass
252.093900 u.
InChIKey
VBSUHBWOSIAEPG-UHFFFAOYSA-N
InChI
1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C20H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-768.944301

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.028587 b
0.008444 c
0.006519

Task: FREQUENCIES C20H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-768.944301

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.028587 b
0.008445 c
0.006519

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C20H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-768.918235

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.027973 b
0.008554 c
0.006551

Task: FREQUENCIES C20H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-768.918235

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.027973 b
0.008554 c
0.006551

Vibration Analisys

Harmonic: link
Anharmonic: None