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Geometry for C3H6O (Oxetane) 1A' CS

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

QCISD/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.1405 -1.0586 0.0000   -1.0665 0.0000 0.0557
C2 -0.0379 1.0733 0.0000   1.0729 0.0000 0.0477
C3 -0.0379 -0.0663 1.0345   -0.0631 1.0345 -0.0431
C4 -0.0379 -0.0663 -1.0345   -0.0631 -1.0345 -0.0431
H5 0.8716 1.6692 0.0000   1.5945 0.0000 1.0019
H6 -0.9065 1.7271 0.0000   1.7938 0.0000 -0.7660
H7 0.7828 -0.0797 1.7520   -0.1418 1.7520 0.7740
H8 -0.9858 -0.2061 1.5593   -0.1269 1.5593 -0.9991
H9 0.7828 -0.0797 -1.7520   -0.1418 -1.7520 0.7740
H10 -0.9858 -0.2061 -1.5593   -0.1269 -1.5593 -0.9991
Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O1 2.1394 1.4445 1.4445 2.8241 2.9759 2.1072 2.1040 2.1072 2.1040
C2 2.1394 1.5391 1.5391 1.0874 1.0871 2.2523 2.2287 2.2523 2.2287
C3 1.4445 1.5391 2.0689 2.2157 2.2451 1.0903 1.0925 2.9049 2.7651
C4 1.4445 1.5391 2.0689 2.2157 2.2451 2.9049 2.7651 1.0903 1.0925
H5 2.8241 1.0874 2.2157 2.2157 1.7791 2.4771 3.0657 2.4771 3.0657
H6 2.9759 1.0871 2.2451 2.2451 1.7791 3.0311 2.4849 3.0311 2.4849
H7 2.1072 2.2523 1.0903 2.9049 2.4771 3.0311 1.7836 3.5040 3.7562
H8 2.1040 2.2287 1.0925 2.7651 3.0657 2.4849 1.7836 3.7562 3.1186
H9 2.1072 2.2523 2.9049 1.0903 2.4771 3.0311 3.5040 3.7562 1.7836
H10 2.1040 2.2287 2.7651 1.0925 3.0657 2.4849 3.7562 3.1186 1.7836
Maximum atom distance is 3.7562Å between atoms H7 and H10.
picture of Oxetane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C3 C2 91.566 O1 C4 C2 91.566
C3 O1 C4 91.471 C3 C2 C4 84.461
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C3 H7 111.709 O1 C3 H8 111.301
O1 C4 H9 111.709 O1 C4 H10 111.301
C2 C3 H7 116.837 C2 C3 H8 114.688
C2 C4 H9 116.837 C2 C4 H10 114.688
C3 C2 H5 113.939 C3 C2 H6 116.441
C4 C2 H5 113.939 C4 C2 H6 116.441
H5 C2 H6 109.803 H7 C3 H8 109.596
H9 C4 H10 109.596

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