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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Acenaphthene++ (C12H10++)
Molecular Formula
C12H10++
Mass
154.078250 u.
InChIKey
VQAIVWJCKPNPCH-UHFFFAOYSA-N
InChI
1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2/q+2
Related Molecules
Electronic States :

Task: OPTIMIZE C12H10++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-462.694352

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.047339 b
0.038854 c
0.021505

#

Atom

Basis Sets

1

Carbon(C, 6, 12)

D95V**

2

Carbon(C, 6, 12)

D95V**

3

Carbon(C, 6, 12)

D95V**

4

Carbon(C, 6, 12)

D95V**

5

Carbon(C, 6, 12)

D95V**

6

Carbon(C, 6, 12)

D95V**

7

Carbon(C, 6, 12)

D95V**

8

Carbon(C, 6, 12)

D95V**

9

Carbon(C, 6, 12)

D95V**

10

Carbon(C, 6, 12)

D95V**

11

Carbon(C, 6, 12)

D95V**

12

Carbon(C, 6, 12)

D95V**

13

Hydrogen(H, 1, 1)

D95V**

14

Hydrogen(H, 1, 1)

D95V**

15

Hydrogen(H, 1, 1)

D95V**

16

Hydrogen(H, 1, 1)

D95V**

17

Hydrogen(H, 1, 1)

D95V**

18

Hydrogen(H, 1, 1)

D95V**

19

Hydrogen(H, 1, 1)

D95V**

20

Hydrogen(H, 1, 1)

D95V**

21

Hydrogen(H, 1, 1)

D95V**

22

Hydrogen(H, 1, 1)

D95V**