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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
NHLMLCHVAQEMGK-UHFFFAOYSA-N
InChI
1S/C4H4O/c1-2-4-5-3-1/h1-4H/q-1
Related Molecules
Electronic States :

Task: OPTIMIZE C4H4O-/-1 DFT+D/B3LYP/D95V**

Energy
(eV)
-229.998720

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.300643 b
0.287401 c
0.148627

#

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**