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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

mPW1PW91/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.0659   1.0659 0.0000 0.0000
C2 0.0000 0.0000 -1.0735   -1.0735 0.0000 0.0000
C3 0.0000 1.0288 0.0659   0.0659 1.0288 0.0000
C4 0.0000 -1.0288 0.0659   0.0659 -1.0288 0.0000
H5 0.8898 0.0000 -1.7051   -1.7051 0.0000 0.8898
H6 -0.8898 0.0000 -1.7051   -1.7051 0.0000 -0.8898
H7 0.8913 1.6638 0.1333   0.1333 1.6638 0.8913
H8 -0.8913 1.6638 0.1333   0.1333 1.6638 -0.8913
H9 -0.8913 -1.6638 0.1333   0.1333 -1.6638 -0.8913
H10 0.8913 -1.6638 0.1333   0.1333 -1.6638 0.8913
Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O1 2.1395 1.4348 1.4348 2.9104 2.9104 2.1053 2.1053 2.1053 2.1053
C2 2.1395 1.5352 1.5352 1.0912 1.0912 2.2403 2.2403 2.2403 2.2403
C3 1.4348 1.5352 2.0577 2.2331 2.2331 1.0964 1.0964 2.8371 2.8371
C4 1.4348 1.5352 2.0577 2.2331 2.2331 2.8371 2.8371 1.0964 1.0964
H5 2.9104 1.0912 2.2331 2.2331 1.7796 2.4795 3.0529 3.0529 2.4795
H6 2.9104 1.0912 2.2331 2.2331 1.7796 3.0529 2.4795 2.4795 3.0529
H7 2.1053 2.2403 1.0964 2.8371 2.4795 3.0529 1.7826 3.7750 3.3276
H8 2.1053 2.2403 1.0964 2.8371 3.0529 2.4795 1.7826 3.3276 3.7750
H9 2.1053 2.2403 2.8371 1.0964 3.0529 2.4795 3.7750 3.3276 1.7826
H10 2.1053 2.2403 2.8371 1.0964 2.4795 3.0529 3.3276 3.7750 1.7826
Maximum atom distance is 3.7750Å 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 92.107 O1 C4 C2 92.107
C3 O1 C4 91.626 C3 C2 C4 84.160
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C3 H7 111.866 O1 C3 H8 111.866
O1 C4 H9 111.866 O1 C4 H10 111.866
C2 C3 H7 115.705 C2 C3 H8 115.705
C2 C4 H9 115.705 C2 C4 H10 115.705
C3 C2 H5 115.443 C3 C2 H6 115.443
C4 C2 H5 115.443 C4 C2 H6 115.443
H5 C2 H6 109.264 H7 C3 H8 108.762
H9 C4 H10 108.762

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