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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Biphenylene++ (C12H8++)
Molecular Formula
C12H8++
Mass
152.062600 u.
InChIKey
STXNOENDZREYNT-UHFFFAOYSA-N
InChI
1S/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C12H8++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-461.416257

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.086833 b
0.023220 c
0.018321

Task: FREQUENCIES C12H8++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-461.416257

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.086833 b
0.023220 c
0.018321

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C12H8++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-461.374800

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.090411 b
0.022372 c
0.017934

Task: FREQUENCIES C12H8++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-461.374800

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.090411 b
0.022372 c
0.017934

Vibration Analisys

Harmonic: link
Anharmonic: None