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Geometry for C3H6O (Oxetane) 1A1 C2V

1910171554
InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2 INChIKey=AHHWIHXENZJRFG-UHFFFAOYSA-N

BLYP/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.0881   1.0881 0.0000 0.0000
C2 0.0000 0.0000 -1.0850   -1.0850 0.0000 0.0000
C3 0.0000 1.0477 0.0617   0.0617 1.0477 0.0000
C4 0.0000 -1.0477 0.0617   0.0617 -1.0477 0.0000
H5 0.8956 0.0000 -1.7224   -1.7224 0.0000 0.8956
H6 -0.8956 0.0000 -1.7224   -1.7224 0.0000 -0.8956
H7 0.8983 1.6888 0.1276   0.1276 1.6888 0.8983
H8 -0.8983 1.6888 0.1276   0.1276 1.6888 -0.8983
H9 -0.8983 -1.6888 0.1276   0.1276 -1.6888 -0.8983
H10 0.8983 -1.6888 0.1276   0.1276 -1.6888 0.8983
Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O1 2.1731 1.4667 1.4667 2.9497 2.9497 2.1404 2.1404 2.1404 2.1404
C2 2.1731 1.5533 1.5533 1.0992 1.0992 2.2648 2.2648 2.2648 2.2648
C3 1.4667 1.5533 2.0954 2.2545 2.2545 1.1056 1.1056 2.8809 2.8809
C4 1.4667 1.5533 2.0954 2.2545 2.2545 2.8809 2.8809 1.1056 1.1056
H5 2.9497 1.0992 2.2545 2.2545 1.7912 2.5049 3.0810 3.0810 2.5049
H6 2.9497 1.0992 2.2545 2.2545 1.7912 3.0810 2.5049 2.5049 3.0810
H7 2.1404 2.2648 1.1056 2.8809 2.5049 3.0810 1.7966 3.8256 3.3775
H8 2.1404 2.2648 1.1056 2.8809 3.0810 2.5049 1.7966 3.3775 3.8256
H9 2.1404 2.2648 2.8809 1.1056 3.0810 2.5049 3.8256 3.3775 1.7966
H10 2.1404 2.2648 2.8809 1.1056 2.5049 3.0810 3.3775 3.8256 1.7966
Maximum atom distance is 3.8256Å between atoms H7 and H9.
picture of Oxetane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C3 C2 91.995 O1 C4 C2 91.995
C3 O1 C4 91.176 C3 C2 C4 84.834
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C3 H7 111.867 O1 C3 H8 111.867
O1 C4 H9 111.867 O1 C4 H10 111.867
C2 C3 H7 115.796 C2 C3 H8 115.796
C2 C4 H9 115.796 C2 C4 H10 115.796
C3 C2 H5 115.345 C3 C2 H6 115.345
C4 C2 H5 115.345 C4 C2 H6 115.345
H5 C2 H6 109.123 H7 C3 H8 108.689
H9 C4 H10 108.689

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