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Geometry for C3H6O3 (1,3,5-Trioxane) 1A1 C1

1910171554
InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2 INChIKey=BGJSXRVXTHVRSN-UHFFFAOYSA-N

wB97X-D/3-21G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.4665 0.0504   1.4665 -0.0000 0.0504
C2 -1.2700 -0.7332 0.0504   -0.7332 -1.2700 0.0504
C3 1.2700 -0.7332 0.0504   -0.7332 1.2700 0.0504
O4 -1.2706 0.7336 -0.0594   0.7336 -1.2706 -0.0594
O5 1.2706 0.7336 -0.0594   0.7336 1.2706 -0.0594
O6 0.0000 -1.4671 -0.0594   -1.4671 0.0000 -0.0594
H7 0.0000 2.1121 -0.7930   2.1121 0.0000 -0.7930
H8 0.0000 2.0138 0.9658   2.0138 -0.0000 0.9658
H9 -1.8292 -1.0561 -0.7930   -1.0561 -1.8292 -0.7930
H10 -1.7440 -1.0069 0.9658   -1.0069 -1.7440 0.9658
H11 1.8292 -1.0561 -0.7930   -1.0561 1.8292 -0.7930
H12 1.7440 -1.0069 0.9658   -1.0069 1.7440 0.9658
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.5400 2.5400 1.4709 1.4709 2.9357 1.0622 1.0665 3.2281 3.1618 3.2281 3.1618
C2 2.5400 2.5400 1.4709 2.9357 1.4709 3.2281 3.1618 1.0622 1.0665 3.2281 3.1618
C3 2.5400 2.5400 2.9357 1.4709 1.4709 3.2281 3.1618 3.2281 3.1618 1.0622 1.0665
O4 1.4709 1.4709 2.9357 2.5411 2.5411 2.0132 2.0747 2.0132 2.0747 3.6536 3.6288
O5 1.4709 2.9357 1.4709 2.5411 2.5411 2.0132 2.0747 3.6536 3.6288 2.0132 2.0747
O6 2.9357 1.4709 1.4709 2.5411 2.5411 3.6536 3.6288 2.0132 2.0747 2.0132 2.0747
H7 1.0622 3.2281 3.2281 2.0132 2.0132 3.6536 1.7616 3.6583 3.9829 3.6583 3.9829
H8 1.0665 3.1618 3.1618 2.0747 2.0747 3.6288 1.7616 3.9829 3.4880 3.9829 3.4880
H9 3.2281 1.0622 3.2281 2.0132 3.6536 2.0132 3.6583 3.9829 1.7616 3.6583 3.9829
H10 3.1618 1.0665 3.1618 2.0747 3.6288 2.0747 3.9829 3.4880 1.7616 3.9829 3.4880
H11 3.2281 3.2281 1.0622 3.6536 2.0132 2.0132 3.6583 3.9829 3.6583 3.9829 1.7616
H12 3.1618 3.1618 1.0665 3.6288 2.0747 2.0747 3.9829 3.4880 3.9829 3.4880 1.7616
Maximum atom distance is 3.9829Å between atoms H8 and H9.
picture of 1,3,5-Trioxane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 C2 119.405 C1 O5 C3 119.405
C2 O6 C3 119.405 O4 C1 O5 119.491
O4 C2 O6 119.491 O5 C3 O6 119.491
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 104.097 O4 C1 H8 108.651
O4 C2 H9 104.097 O4 C2 H10 108.651
O5 C1 H7 104.097 O5 C1 H8 108.651
O5 C3 H11 104.097 O5 C3 H12 108.651
O6 C2 H9 104.097 O6 C2 H10 108.651
O6 C3 H11 104.097 O6 C3 H12 108.651
H7 C1 H8 111.690 H9 C2 H10 111.690
H11 C3 H12 111.690

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