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Geometry for C4H4O (Furan) 1A1 C2V

1910171554
InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H INChIKey=YLQBMQCUIZJEEH-UHFFFAOYSA-N

B3LYP/CEP-121G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.1861   1.1861 0.0000 0.0000
C2 0.0000 1.1284 0.3472   0.3472 1.1284 0.0000
C3 0.0000 -1.1284 0.3472   0.3472 -1.1284 0.0000
C4 0.0000 0.7288 -0.9732   -0.9732 0.7288 0.0000
C5 0.0000 -0.7288 -0.9732   -0.9732 -0.7288 0.0000
H6 0.0000 2.0829 0.8500   0.8500 2.0829 0.0000
H7 0.0000 -2.0829 0.8500   0.8500 -2.0829 0.0000
H8 0.0000 1.3771 -1.8386   -1.8386 1.3771 0.0000
H9 0.0000 -1.3771 -1.8386   -1.8386 -1.3771 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9
O1 1.4061 1.4061 2.2790 2.2790 2.1098 2.1098 3.3235 3.3235
C2 1.4061 2.2568 1.3795 2.2788 1.0788 3.2504 2.2000 3.3249
C3 1.4061 2.2568 2.2788 1.3795 3.2504 1.0788 3.3249 2.2000
C4 2.2790 1.3795 2.2788 1.4577 2.2710 3.3511 1.0813 2.2768
C5 2.2790 2.2788 1.3795 1.4577 3.3511 2.2710 2.2768 1.0813
H6 2.1098 1.0788 3.2504 2.2710 3.3511 4.1658 2.7797 4.3818
H7 2.1098 3.2504 1.0788 3.3511 2.2710 4.1658 4.3818 2.7797
H8 3.3235 2.2000 3.3249 1.0813 2.2768 2.7797 4.3818 2.7542
H9 3.3235 3.3249 2.2000 2.2768 1.0813 4.3818 2.7797 2.7542
Maximum atom distance is 4.3818Å between atoms H6 and H9.
picture of Furan
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 C4 109.795 O1 C3 C5 109.795
C2 O1 C3 106.739 C2 C4 C5 106.835
C3 C5 C4 106.835
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 115.592 O1 C3 H7 115.592
C2 C4 H8 126.331 C3 C5 H9 126.331
C4 C2 H6 134.613 C4 C5 H9 126.834
C5 C3 H7 134.613 C5 C4 H8 126.834

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.