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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

B3PW91/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.0688   1.0688 0.0000 0.0000
C2 0.0000 0.0000 -1.0750   -1.0750 0.0000 0.0000
C3 0.0000 1.0311 0.0654   0.0654 1.0311 0.0000
C4 0.0000 -1.0311 0.0654   0.0654 -1.0311 0.0000
H5 0.8910 0.0000 -1.7079   -1.7079 0.0000 0.8910
H6 -0.8910 0.0000 -1.7079   -1.7079 0.0000 -0.8910
H7 0.8926 1.6674 0.1327   0.1327 1.6674 0.8926
H8 -0.8926 1.6674 0.1327   0.1327 1.6674 -0.8926
H9 -0.8926 -1.6674 0.1327   0.1327 -1.6674 -0.8926
H10 0.8926 -1.6674 0.1327   0.1327 -1.6674 0.8926
Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O1 2.1439 1.4388 1.4388 2.9162 2.9162 2.1103 2.1103 2.1103 2.1103
C2 2.1439 1.5374 1.5374 1.0929 1.0929 2.2440 2.2440 2.2440 2.2440
C3 1.4388 1.5374 2.0621 2.2364 2.2364 1.0983 1.0983 2.8431 2.8431
C4 1.4388 1.5374 2.0621 2.2364 2.2364 2.8431 2.8431 1.0983 1.0983
H5 2.9162 1.0929 2.2364 2.2364 1.7820 2.4836 3.0577 3.0577 2.4836
H6 2.9162 1.0929 2.2364 2.2364 1.7820 3.0577 2.4836 2.4836 3.0577
H7 2.1103 2.2440 1.0983 2.8431 2.4836 3.0577 1.7852 3.7826 3.3348
H8 2.1103 2.2440 1.0983 2.8431 3.0577 2.4836 1.7852 3.3348 3.7826
H9 2.1103 2.2440 2.8431 1.0983 3.0577 2.4836 3.7826 3.3348 1.7852
H10 2.1103 2.2440 2.8431 1.0983 2.4836 3.0577 3.3348 3.7826 1.7852
Maximum atom distance is 3.7826Å 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 92.106 O1 C4 C2 92.106
C3 O1 C4 91.553 C3 C2 C4 84.234
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 115.725 C2 C3 H8 115.725
C2 C4 H9 115.725 C2 C4 H10 115.725
C3 C2 H5 115.439 C3 C2 H6 115.439
C4 C2 H5 115.439 C4 C2 H6 115.439
H5 C2 H6 109.228 H7 C3 H8 108.728
H9 C4 H10 108.728

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