return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C4H4O (Furan) 1A1 C2V

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

B3PW91/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.1554   1.1554 0.0000 0.0000
C2 0.0000 1.0894 0.3475   0.3475 1.0894 0.0000
C3 0.0000 -1.0894 0.3475   0.3475 -1.0894 0.0000
C4 0.0000 0.7153 -0.9568   -0.9568 0.7153 0.0000
C5 0.0000 -0.7153 -0.9568   -0.9568 -0.7153 0.0000
H6 0.0000 2.0444 0.8470   0.8470 2.0444 0.0000
H7 0.0000 -2.0444 0.8470   0.8470 -2.0444 0.0000
H8 0.0000 1.3725 -1.8127   -1.8127 1.3725 0.0000
H9 0.0000 -1.3725 -1.8127   -1.8127 -1.3725 0.0000
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9
O1 1.3562 1.3562 2.2300 2.2300 2.0675 2.0675 3.2700 3.2700
C2 1.3562 2.1788 1.3569 2.2267 1.0777 3.1733 2.1787 3.2753
C3 1.3562 2.1788 2.2267 1.3569 3.1733 1.0777 3.2753 2.1787
C4 2.2300 1.3569 2.2267 1.4305 2.2406 3.2969 1.0791 2.2564
C5 2.2300 2.2267 1.3569 1.4305 3.2969 2.2406 2.2564 1.0791
H6 2.0675 1.0777 3.1733 2.2406 3.2969 4.0887 2.7433 4.3300
H7 2.0675 3.1733 1.0777 3.2969 2.2406 4.0887 4.3300 2.7433
H8 3.2700 2.1787 3.2753 1.0791 2.2564 2.7433 4.3300 2.7450
H9 3.2700 3.2753 2.1787 2.2564 1.0791 4.3300 2.7433 2.7450
Maximum atom distance is 4.3300Å 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 110.553 O1 C3 C5 110.553
C2 O1 C3 106.883 C2 C4 C5 106.005
C3 C5 C4 106.005
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 115.829 O1 C3 H7 115.829
C2 C4 H8 126.473 C3 C5 H9 126.473
C4 C2 H6 133.618 C4 C5 H9 127.521
C5 C3 H7 133.618 C5 C4 H8 127.521

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