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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

G3
This model chemistry uses a geometry from MP2=FULL/6-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.4584 0.0509   1.4584 -0.0000 0.0509
C2 -1.2630 -0.7292 0.0509   -0.7292 -1.2630 0.0509
C3 1.2630 -0.7292 0.0509   -0.7292 1.2630 0.0509
O4 -1.2645 0.7301 -0.0586   0.7301 -1.2645 -0.0586
O5 1.2645 0.7301 -0.0586   0.7301 1.2645 -0.0586
O6 0.0000 -1.4602 -0.0586   -1.4602 0.0000 -0.0586
H7 0.0000 2.0934 -0.7931   2.0934 0.0000 -0.7931
H8 0.0000 2.0120 0.9570   2.0120 -0.0000 0.9570
H9 -1.8129 -1.0467 -0.7931   -1.0467 -1.8129 -0.7931
H10 -1.7424 -1.0060 0.9570   -1.0060 -1.7424 0.9570
H11 1.8129 -1.0467 -0.7931   -1.0467 1.8129 -0.7931
H12 1.7424 -1.0060 0.9570   -1.0060 1.7424 0.9570
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.5259 2.5259 1.4634 1.4634 2.9206 1.0562 1.0619 3.2053 3.1512 3.2053 3.1512
C2 2.5259 2.5259 1.4634 2.9206 1.4634 3.2053 3.1512 1.0562 1.0619 3.2053 3.1512
C3 2.5259 2.5259 2.9206 1.4634 1.4634 3.2053 3.1512 3.2053 3.1512 1.0562 1.0619
O4 1.4634 1.4634 2.9206 2.5291 2.5291 1.9993 2.0673 1.9993 2.0673 3.6287 3.6177
O5 1.4634 2.9206 1.4634 2.5291 2.5291 1.9993 2.0673 3.6287 3.6177 1.9993 2.0673
O6 2.9206 1.4634 1.4634 2.5291 2.5291 3.6287 3.6177 1.9993 2.0673 1.9993 2.0673
H7 1.0562 3.2053 3.2053 1.9993 1.9993 3.6287 1.7520 3.6258 3.9630 3.6258 3.9630
H8 1.0619 3.1512 3.1512 2.0673 2.0673 3.6177 1.7520 3.9630 3.4849 3.9630 3.4849
H9 3.2053 1.0562 3.2053 1.9993 3.6287 1.9993 3.6258 3.9630 1.7520 3.6258 3.9630
H10 3.1512 1.0619 3.1512 2.0673 3.6177 2.0673 3.9630 3.4849 1.7520 3.9630 3.4849
H11 3.2053 3.2053 1.0562 3.6287 1.9993 1.9993 3.6258 3.9630 3.6258 3.9630 1.7520
H12 3.1512 3.1512 1.0619 3.6177 2.0673 2.0673 3.9630 3.4849 3.9630 3.4849 1.7520
Maximum atom distance is 3.9630Å 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 111.640 C1 O5 C3 111.640
C2 O6 C3 111.640 O4 C1 O5 111.121
O4 C2 O6 111.121 O5 C3 O6 111.121
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.982 O4 C1 H8 109.721
O4 C2 H9 107.982 O4 C2 H10 109.721
O5 C1 H7 107.982 O5 C1 H8 109.721
O5 C3 H11 107.982 O5 C3 H12 109.721
O6 C2 H9 107.982 O6 C2 H10 109.721
O6 C3 H11 107.982 O6 C3 H12 109.721
H7 C1 H8 110.283 H9 C2 H10 110.283
H11 C3 H12 110.283

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