Loading...
Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Pyrene++ (C16H10++)
Molecular Formula
C16H10++
Mass
202.078250 u.
InChIKey
AVGLRPTWGJHQTB-UHFFFAOYSA-N
InChI
1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C16H10++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-615.224951

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.033999 b
0.018194 c
0.011852

Task: FREQUENCIES C16H10++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-615.224951

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.033999 b
0.018195 c
0.011852

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C16H10++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-615.199071

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.032960 b
0.018563 c
0.011875

Task: FREQUENCIES C16H10++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-615.199071

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.032960 b
0.018563 c
0.011875

Vibration Analisys

Harmonic: link
Anharmonic: None