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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Circumanthracene++ (C40H16++)
Molecular Formula
C40H16++
Mass
496.125201 u.
InChIKey
FRUOQFHEPDXTRF-UHFFFAOYSA-N
InChI
1S/C40H16/c1-2-18-6-10-22-14-26-16-24-12-8-20-4-3-19-7-11-23-15-25-13-21-9-5-17(1)27-28(18)32(22)38-36(26)40-34(24)30(20)29(19)33(23)39(40)35(25)37(38)31(21)27/h1-16H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C40H16++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1533.908364

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.006184 b
0.002562 c
0.001811

Task: FREQUENCIES C40H16++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1533.908364

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.006184 b
0.002562 c
0.001811

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C40H16++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1533.884155

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.006199 b
0.002550 c
0.001807

Task: FREQUENCIES C40H16++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1533.884155

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.006199 b
0.002550 c
0.001807

Vibration Analisys

Harmonic: link
Anharmonic: None