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Anthanthrene++ (C22H12++)
Molecular Formula
C22H12++
Mass
276.093900 u.
InChIKey
BVYFTELYZMFPPI-UHFFFAOYSA-N
InChI
1S/C22H12/c1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h1-12H/q+2
Related Molecules
Electronic States :




 
States found : 4

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

Energy
(eV)
-845.212725

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.020932 b
0.008164 c
0.005874

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

Energy
(eV)
-845.212725

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.020932 b
0.008164 c
0.005873

Vibration Analisys

Harmonic: link
Anharmonic: None

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

Energy
(eV)
-845.181549

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.021042 b
0.008090 c
0.005844

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

Energy
(eV)
-845.181549

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.021043 b
0.008091 c
0.005844

Vibration Analisys

Harmonic: link
Anharmonic: None