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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(T)/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.1870 -1.0600 0.0000   0.0001 -0.1870 -1.0600
C2 0.0505 1.0749 0.0000   -0.0000 0.0505 1.0749
C3 0.0505 -0.0668 1.0358   1.0358 0.0511 -0.0668
C4 0.0505 -0.0668 -1.0358   -1.0358 0.0499 -0.0668
H5 0.9174 1.7456 0.0000   -0.0005 0.9174 1.7456
H6 -0.8706 1.6690 0.0000   0.0005 -0.8706 1.6690
H7 1.0192 -0.2271 1.5351   1.5345 1.0201 -0.2271
H8 -0.7491 -0.0643 1.7895   1.7899 -0.7481 -0.0643
H9 1.0192 -0.2271 -1.5351   -1.5356 1.0184 -0.2271
H10 -0.7491 -0.0643 -1.7895   -1.7891 -0.7501 -0.0643
Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O1 2.1481 1.4546 1.4546 3.0152 2.8133 2.1226 2.1236 2.1226 2.1236
C2 2.1481 1.5415 1.5415 1.0960 1.0961 2.2338 2.2670 2.2338 2.2670
C3 1.4546 1.5415 2.0716 2.2603 2.2213 1.1015 1.0989 2.7520 2.9363
C4 1.4546 1.5415 2.0716 2.2603 2.2213 2.7520 2.9363 1.1015 1.0989
H5 3.0152 1.0960 2.2603 2.2603 1.7896 2.5016 3.0422 2.5016 3.0422
H6 2.8133 1.0961 2.2213 2.2213 1.7896 3.0859 2.4943 3.0859 2.4943
H7 2.1226 2.2338 1.1015 2.7520 2.5016 3.0859 1.7939 3.0701 3.7691
H8 2.1236 2.2670 1.0989 2.9363 3.0422 2.4943 1.7939 3.7691 3.5790
H9 2.1226 2.2338 2.7520 1.1015 2.5016 3.0859 3.0701 3.7691 1.7939
H10 2.1236 2.2670 2.9363 1.0989 3.0422 2.4943 3.7691 3.5790 1.7939
Maximum atom distance is 3.7691Å 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 91.561 O1 C4 C2 91.561
C3 O1 C4 90.811 C3 C2 C4 84.431
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C3 H7 111.533 O1 C3 H8 111.787
O1 C4 H9 111.533 O1 C4 H10 111.787
C2 C3 H7 114.350 C2 C3 H8 117.335
C2 C4 H9 114.350 C2 C4 H10 117.335
C3 C2 H5 116.950 C3 C2 H6 113.667
C4 C2 H5 116.950 C4 C2 H6 113.667
H5 C2 H6 109.449 H7 C3 H8 109.230
H9 C4 H10 109.230

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