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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/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.0678   1.0678 0.0000 0.0000
C2 0.0000 0.0000 -1.0723   -1.0723 0.0000 0.0000
C3 0.0000 1.0339 0.0631   0.0631 1.0339 0.0000
C4 0.0000 -1.0339 0.0631   0.0631 -1.0339 0.0000
H5 0.8939 0.0000 -1.7050   -1.7050 0.0000 0.8939
H6 -0.8939 0.0000 -1.7050   -1.7050 0.0000 -0.8939
H7 0.8969 1.6675 0.1360   0.1360 1.6675 0.8969
H8 -0.8969 1.6675 0.1360   0.1360 1.6675 -0.8969
H9 -0.8969 -1.6675 0.1360   0.1360 -1.6675 -0.8969
H10 0.8969 -1.6675 0.1360   0.1360 -1.6675 0.8969
Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O1 2.1401 1.4417 1.4417 2.9134 2.9134 2.1103 2.1103 2.1103 2.1103
C2 2.1401 1.5356 1.5356 1.0951 1.0951 2.2461 2.2461 2.2461 2.2461
C3 1.4417 1.5356 2.0679 2.2348 2.2348 1.1005 1.1005 2.8474 2.8474
C4 1.4417 1.5356 2.0679 2.2348 2.2348 2.8474 2.8474 1.1005 1.1005
H5 2.9134 1.0951 2.2348 2.2348 1.7877 2.4839 3.0621 3.0621 2.4839
H6 2.9134 1.0951 2.2348 2.2348 1.7877 3.0621 2.4839 2.4839 3.0621
H7 2.1103 2.2461 1.1005 2.8474 2.4839 3.0621 1.7937 3.7868 3.3351
H8 2.1103 2.2461 1.1005 2.8474 3.0621 2.4839 1.7937 3.3351 3.7868
H9 2.1103 2.2461 2.8474 1.1005 3.0621 2.4839 3.7868 3.3351 1.7937
H10 2.1103 2.2461 2.8474 1.1005 2.4839 3.0621 3.3351 3.7868 1.7937
Maximum atom distance is 3.7868Å 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 91.857 O1 C4 C2 91.857
C3 O1 C4 91.640 C3 C2 C4 84.646
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C3 H7 111.515 O1 C3 H8 111.515
O1 C4 H9 111.515 O1 C4 H10 111.515
C2 C3 H7 115.888 C2 C3 H8 115.888
C2 C4 H9 115.888 C2 C4 H10 115.888
C3 C2 H5 115.288 C3 C2 H6 115.288
C4 C2 H5 115.288 C4 C2 H6 115.288
H5 C2 H6 109.414 H7 C3 H8 109.164
H9 C4 H10 109.164

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