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Pentarylene++ (C50H24++)
Molecular Formula
C50H24++
Mass
624.187801 u.
InChIKey
VDVJOJCVQLLOLR-UHFFFAOYSA-N
InChI
1S/C50H24/c1-5-25-6-2-10-28-32-14-18-36-40-22-24-42-38-20-16-34-30-12-4-8-26-7-3-11-29(44(26)30)33-15-19-37(48(38)46(33)34)41-23-21-39(49(40)50(41)42)35-17-13-31(45(32)47(35)36)27(9-1)43(25)28/h1-24H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C50H24++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1919.904775

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.008283 b
0.000695 c
0.000642

Task: FREQUENCIES C50H24++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1919.904775

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.008283 b
0.000695 c
0.000641

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C50H24++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1919.878216

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.008306 b
0.000692 c
0.000639

Task: FREQUENCIES C50H24++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1919.878216

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.008306 b
0.000692 c
0.000639

Vibration Analisys

Harmonic: link
Anharmonic: None