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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

B2PLYP=FULLultrafine/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 1.0733   1.0733 0.0000 0.0000
C2 0.0000 0.0000 -1.0746   -1.0746 0.0000 0.0000
C3 0.0000 1.0357 0.0629   0.0629 1.0357 0.0000
C4 0.0000 -1.0357 0.0629   0.0629 -1.0357 0.0000
H5 0.8879 0.0000 -1.7047   -1.7047 0.0000 0.8879
H6 -0.8879 0.0000 -1.7047   -1.7047 0.0000 -0.8879
H7 0.8898 1.6683 0.1288   0.1288 1.6683 0.8898
H8 -0.8898 1.6683 0.1288   0.1288 1.6683 -0.8898
H9 -0.8898 -1.6683 0.1288   0.1288 -1.6683 -0.8898
H10 0.8898 -1.6683 0.1288   0.1288 -1.6683 0.8898
Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O1 2.1479 1.4469 1.4469 2.9164 2.9164 2.1135 2.1135 2.1135 2.1135
C2 2.1479 1.5384 1.5384 1.0888 1.0888 2.2413 2.2413 2.2413 2.2413
C3 1.4469 1.5384 2.0714 2.2328 2.2328 1.0938 1.0938 2.8474 2.8474
C4 1.4469 1.5384 2.0714 2.2328 2.2328 2.8474 2.8474 1.0938 1.0938
H5 2.9164 1.0888 2.2328 2.2328 1.7758 2.4789 3.0505 3.0505 2.4789
H6 2.9164 1.0888 2.2328 2.2328 1.7758 3.0505 2.4789 2.4789 3.0505
H7 2.1135 2.2413 1.0938 2.8474 2.4789 3.0505 1.7797 3.7815 3.3366
H8 2.1135 2.2413 1.0938 2.8474 3.0505 2.4789 1.7797 3.3366 3.7815
H9 2.1135 2.2413 2.8474 1.0938 3.0505 2.4789 3.7815 3.3366 1.7797
H10 2.1135 2.2413 2.8474 1.0938 2.4789 3.0505 3.3366 3.7815 1.7797
Maximum atom distance is 3.7815Å 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 91.974 O1 C4 C2 91.974
C3 O1 C4 91.419 C3 C2 C4 84.634
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C3 H7 111.834 O1 C3 H8 111.834
O1 C4 H9 111.834 O1 C4 H10 111.834
C2 C3 H7 115.718 C2 C3 H8 115.718
C2 C4 H9 115.718 C2 C4 H10 115.718
C3 C2 H5 115.337 C3 C2 H6 115.337
C4 C2 H5 115.337 C4 C2 H6 115.337
H5 C2 H6 109.274 H7 C3 H8 108.887
H9 C4 H10 108.887

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