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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

B2PLYP/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.1584 -1.0624 0.0000   -1.0724 0.0000 0.0622
C2 -0.0428 1.0738 0.0000   1.0733 0.0000 0.0540
C3 -0.0428 -0.0641 1.0367   -0.0600 1.0367 -0.0484
C4 -0.0428 -0.0641 -1.0367   -0.0600 -1.0367 -0.0484
H5 0.8685 1.6712 0.0000   1.5863 0.0000 1.0153
H6 -0.9100 1.7337 0.0000   1.8085 0.0000 -0.7503
H7 0.7698 -0.0744 1.7663   -0.1433 1.7663 0.7599
H8 -0.9970 -0.2149 1.5512   -0.1243 1.5512 -1.0123
H9 0.7698 -0.0744 -1.7663   -0.1433 -1.7663 0.7599
H10 -0.9970 -0.2149 -1.5512   -0.1243 -1.5512 -1.0123
Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O1 2.1457 1.4532 1.4532 2.8244 2.9933 2.1142 2.1118 2.1142 2.1118
C2 2.1457 1.5394 1.5394 1.0897 1.0897 2.2580 2.2310 2.2580 2.2310
C3 1.4532 1.5394 2.0734 2.2174 2.2492 1.0921 1.0945 2.9185 2.7624
C4 1.4532 1.5394 2.0734 2.2174 2.2492 2.9185 2.7624 1.0921 1.0945
H5 2.8244 1.0897 2.2174 2.2174 1.7796 2.4853 3.0731 2.4853 3.0731
H6 2.9933 1.0897 2.2492 2.2492 1.7796 3.0349 2.4922 3.0349 2.4922
H7 2.1142 2.2580 1.0921 2.9185 2.4853 3.0349 1.7854 3.5327 3.7613
H8 2.1118 2.2310 1.0945 2.7624 3.0731 2.4922 1.7854 3.7613 3.1025
H9 2.1142 2.2580 2.9185 1.0921 2.4853 3.0349 3.5327 3.7613 1.7854
H10 2.1118 2.2310 2.7624 1.0945 3.0731 2.4922 3.7613 3.1025 1.7854
Maximum atom distance is 3.7613Å 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 91.568 O1 C4 C2 91.568
C3 O1 C4 91.023 C3 C2 C4 84.670
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C3 H7 111.539 O1 C3 H8 111.190
O1 C4 H9 111.539 O1 C4 H10 111.190
C2 C3 H7 117.183 C2 C3 H8 114.735
C2 C4 H9 117.183 C2 C4 H10 114.735
C3 C2 H5 113.909 C3 C2 H6 116.593
C4 C2 H5 113.909 C4 C2 H6 116.593
H5 C2 H6 109.482 H7 C3 H8 109.469
H9 C4 H10 109.469

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