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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Furan++ (C4H4O++)
Molecular Formula
C4H4O++
Mass
68.026215 u.
InChIKey
KXMCVQSGDZEQKF-UHFFFAOYSA-N
InChI
1S/C4H4O/c1-2-4-5-3-1/h1-4H/q+2
Related Molecules
Electronic States :

Task: OPTIMIZE C4H4O++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-229.152142

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.325931 b
0.270706 c
0.147881

#

Atom

Basis Sets

1

Carbon(C, 6, 12)

D95V**

2

Oxygen(O, 8, 16)

D95V**

3

Carbon(C, 6, 12)

D95V**

4

Carbon(C, 6, 12)

D95V**

5

Carbon(C, 6, 12)

D95V**

6

Hydrogen(H, 1, 1)

D95V**

7

Hydrogen(H, 1, 1)

D95V**

8

Hydrogen(H, 1, 1)

D95V**

9

Hydrogen(H, 1, 1)

D95V**