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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 :




 
States found : 4

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

Task: FREQUENCIES 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
0.147882

Vibration Analisys

Harmonic: link
Anharmonic: None

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

Energy
(eV)
-229.136084

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.301401 b
0.292504 c
0.148443

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

Energy
(eV)
-229.136084

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.301401 b
0.292504 c
0.148443

Vibration Analisys

Harmonic: link
Anharmonic: None