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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Circumbiphenyl++ (C38H16++)
Molecular Formula
C38H16++
Mass
472.125201 u.
InChIKey
OZEFDOMSKXZXJL-UHFFFAOYSA-N
InChI
1S/C38H16/c1-5-19-9-13-23-25-15-11-21-7-3-18-4-8-22-12-16-26-24-14-10-20-6-2-17(1)27-29(19)33(23)37(34(24)30(20)27)38-35(25)31(21)28(18)32(22)36(26)38/h1-16H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C38H16++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1457.633782

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.006488 b
0.002952 c
0.002029

Task: FREQUENCIES C38H16++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1457.633782

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.006487 b
0.002952 c
0.002029

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C38H16++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1457.629968

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.006422 b
0.002984 c
0.002037

Task: FREQUENCIES C38H16++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-1457.629968

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.006422 b
0.002983 c
0.002037

Vibration Analisys

Harmonic: link
Anharmonic: None