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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

BLYP/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.0863   1.0863 0.0000 0.0000
C2 0.0000 0.0000 -1.0811   -1.0811 0.0000 0.0000
C3 0.0000 1.0494 0.0591   0.0591 1.0494 0.0000
C4 0.0000 -1.0494 0.0591   0.0591 -1.0494 0.0000
H5 0.8913 0.0000 -1.7151   -1.7151 0.0000 0.8913
H6 -0.8913 0.0000 -1.7151   -1.7151 0.0000 -0.8913
H7 0.8958 1.6828 0.1292   0.1292 1.6828 0.8958
H8 -0.8958 1.6828 0.1292   0.1292 1.6828 -0.8958
H9 -0.8958 -1.6828 0.1292   0.1292 -1.6828 -0.8958
H10 0.8958 -1.6828 0.1292   0.1292 -1.6828 0.8958
Atom - Atom Distances (Å)
  O1 C2 C3 C4 H5 H6 H7 H8 H9 H10
O1 2.1675 1.4685 1.4685 2.9398 2.9398 2.1331 2.1331 2.1331 2.1331
C2 2.1675 1.5497 1.5497 1.0938 1.0938 2.2581 2.2581 2.2581 2.2581
C3 1.4685 1.5497 2.0988 2.2458 2.2458 1.0993 1.0993 2.8761 2.8761
C4 1.4685 1.5497 2.0988 2.2458 2.2458 2.8761 2.8761 1.0993 1.0993
H5 2.9398 1.0938 2.2458 2.2458 1.7826 2.4966 3.0703 3.0703 2.4966
H6 2.9398 1.0938 2.2458 2.2458 1.7826 3.0703 2.4966 2.4966 3.0703
H7 2.1331 2.2581 1.0993 2.8761 2.4966 3.0703 1.7916 3.8127 3.3655
H8 2.1331 2.2581 1.0993 2.8761 3.0703 2.4966 1.7916 3.3655 3.8127
H9 2.1331 2.2581 2.8761 1.0993 3.0703 2.4966 3.8127 3.3655 1.7916
H10 2.1331 2.2581 2.8761 1.0993 2.4966 3.0703 3.3655 3.8127 1.7916
Maximum atom distance is 3.8127Å 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 91.763 O1 C4 C2 91.763
C3 O1 C4 91.226 C3 C2 C4 85.248
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C3 H7 111.539 O1 C3 H8 111.539
O1 C4 H9 111.539 O1 C4 H10 111.539
C2 C3 H7 115.915 C2 C3 H8 115.915
C2 C4 H9 115.915 C2 C4 H10 115.915
C3 C2 H5 115.244 C3 C2 H6 115.244
C4 C2 H5 115.244 C4 C2 H6 115.244
H5 C2 H6 109.155 H7 C3 H8 109.149
H9 C4 H10 109.149

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