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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

HSEh1PBE/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 1.0664   1.0664 0.0000 0.0000
C2 0.0000 0.0000 -1.0727   -1.0727 0.0000 0.0000
C3 0.0000 1.0287 0.0659   0.0659 1.0287 0.0000
C4 0.0000 -1.0287 0.0659   0.0659 -1.0287 0.0000
H5 0.8899 0.0000 -1.7050   -1.7050 0.0000 0.8899
H6 -0.8899 0.0000 -1.7050   -1.7050 0.0000 -0.8899
H7 0.8915 1.6656 0.1310   0.1310 1.6656 0.8915
H8 -0.8915 1.6656 0.1310   0.1310 1.6656 -0.8915
H9 -0.8915 -1.6656 0.1310   0.1310 -1.6656 -0.8915
H10 0.8915 -1.6656 0.1310   0.1310 -1.6656 0.8915
Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O1 2.1391 1.4350 1.4350 2.9107 2.9107 2.1080 2.1080 2.1080 2.1080
C2 2.1391 1.5345 1.5345 1.0916 1.0916 2.2401 2.2401 2.2401 2.2401
C3 1.4350 1.5345 2.0573 2.2329 2.2329 1.0976 1.0976 2.8386 2.8386
C4 1.4350 1.5345 2.0573 2.2329 2.2329 2.8386 2.8386 1.0976 1.0976
H5 2.9107 1.0916 2.2329 2.2329 1.7798 2.4789 3.0526 3.0526 2.4789
H6 2.9107 1.0916 2.2329 2.2329 1.7798 3.0526 2.4789 2.4789 3.0526
H7 2.1080 2.2401 1.0976 2.8386 2.4789 3.0526 1.7829 3.7783 3.3311
H8 2.1080 2.2401 1.0976 2.8386 3.0526 2.4789 1.7829 3.3311 3.7783
H9 2.1080 2.2401 2.8386 1.0976 3.0526 2.4789 3.7783 3.3311 1.7829
H10 2.1080 2.2401 2.8386 1.0976 2.4789 3.0526 3.3311 3.7783 1.7829
Maximum atom distance is 3.7783Å 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 92.109 O1 C4 C2 92.109
C3 O1 C4 91.591 C3 C2 C4 84.190
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C3 H7 112.002 O1 C3 H8 112.002
O1 C4 H9 112.002 O1 C4 H10 112.002
C2 C3 H7 115.660 C2 C3 H8 115.660
C2 C4 H9 115.660 C2 C4 H10 115.660
C3 C2 H5 115.453 C3 C2 H6 115.453
C4 C2 H5 115.453 C4 C2 H6 115.453
H5 C2 H6 109.215 H7 C3 H8 108.630
H9 C4 H10 108.630

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