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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

MP2=FULL/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.2206 -1.0446 0.0000   0.0312 0.2184 -1.0446
C2 -0.0595 1.0703 0.0000   -0.0084 -0.0589 1.0703
C3 -0.0595 -0.0703 1.0223   1.0036 -0.2036 -0.0703
C4 -0.0595 -0.0703 -1.0223   -1.0204 0.0858 -0.0703
H5 0.8627 1.6437 0.0000   0.1221 0.8540 1.6437
H6 -0.9151 1.7388 0.0000   -0.1295 -0.9059 1.7388
H7 0.7116 -0.0553 1.7926   1.8753 0.4507 -0.0553
H8 -1.0324 -0.2469 1.4885   1.3274 -1.2327 -0.2469
H9 0.7116 -0.0553 -1.7926   -1.6738 0.9581 -0.0553
H10 -1.0324 -0.2469 -1.4885   -1.6196 -0.8113 -0.2469
Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O1 2.1334 1.4397 1.4397 2.7639 3.0062 2.1055 2.1028 2.1055 2.1028
C2 2.1334 1.5317 1.5317 1.0859 1.0858 2.2528 2.2130 2.2528 2.2130
C3 1.4397 1.5317 2.0446 2.1985 2.2472 1.0900 1.0932 2.9186 2.6985
C4 1.4397 1.5317 2.0446 2.1985 2.2472 2.9186 2.6985 1.0900 1.0932
H5 2.7639 1.0859 2.1985 2.1985 1.7803 2.4745 3.0629 2.4745 3.0629
H6 3.0062 1.0858 2.2472 2.2472 1.7803 3.0130 2.4844 3.0130 2.4844
H7 2.1055 2.2528 1.0900 2.9186 2.4745 3.0130 1.7806 3.5852 3.7207
H8 2.1028 2.2130 1.0932 2.6985 3.0629 2.4844 1.7806 3.7207 2.9769
H9 2.1055 2.2528 2.9186 1.0900 2.4745 3.0130 3.5852 3.7207 1.7806
H10 2.1028 2.2130 2.6985 1.0932 3.0629 2.4844 3.7207 2.9769 1.7806
Maximum atom distance is 3.7207Å 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 91.721 O1 C4 C2 91.721
C3 O1 C4 90.479 C3 C2 C4 83.738
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C3 H7 111.929 O1 C3 H8 111.506
O1 C4 H9 111.929 O1 C4 H10 111.506
C2 C3 H7 117.480 C2 C3 H8 113.887
C2 C4 H9 117.480 C2 C4 H10 113.887
C3 C2 H5 113.155 C3 C2 H6 117.289
C4 C2 H5 113.155 C4 C2 H6 117.289
H5 C2 H6 110.126 H7 C3 H8 109.294
H9 C4 H10 109.294

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