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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/aug-cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.4569 0.0507   1.2256 -0.7878 0.0507
C2 -1.2617 -0.7285 0.0507   -1.2950 -0.6675 0.0507
C3 1.2617 -0.7285 0.0507   0.0694 1.4553 0.0507
O4 -1.2586 0.7267 -0.0580   -0.0693 -1.4517 -0.0580
O5 1.2586 0.7267 -0.0580   1.2918 0.6659 -0.0580
O6 0.0000 -1.4533 -0.0580   -1.2226 0.7858 -0.0580
H7 0.0000 2.0871 -0.7913   1.7557 -1.1285 -0.7913
H8 0.0000 2.0103 0.9513   1.6911 -1.0870 0.9513
H9 -1.8075 -1.0436 -0.7913   -1.8552 -0.9562 -0.7913
H10 -1.7410 -1.0052 0.9513   -1.7869 -0.9210 0.9513
H11 1.8075 -1.0436 -0.7913   0.0995 2.0848 -0.7913
H12 1.7410 -1.0052 0.9513   0.0958 2.0080 0.9513
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.5235 2.5235 1.4592 1.4592 2.9123 1.0517 1.0571 3.1982 3.1471 3.1982 3.1471
C2 2.5235 2.5235 1.4592 2.9123 1.4592 3.1982 3.1471 1.0517 1.0571 3.1982 3.1471
C3 2.5235 2.5235 2.9123 1.4592 1.4592 3.1982 3.1471 3.1982 3.1471 1.0517 1.0571
O4 1.4592 1.4592 2.9123 2.5173 2.5173 1.9932 2.0617 1.9932 2.0617 3.6156 3.6077
O5 1.4592 2.9123 1.4592 2.5173 2.5173 1.9932 2.0617 3.6156 3.6077 1.9932 2.0617
O6 2.9123 1.4592 1.4592 2.5173 2.5173 3.6156 3.6077 1.9932 2.0617 1.9932 2.0617
H7 1.0517 3.1982 3.1982 1.9932 1.9932 3.6156 1.7443 3.6150 3.9535 3.6150 3.9535
H8 1.0571 3.1471 3.1471 2.0617 2.0617 3.6077 1.7443 3.9535 3.4819 3.9535 3.4819
H9 3.1982 1.0517 3.1982 1.9932 3.6156 1.9932 3.6150 3.9535 1.7443 3.6150 3.9535
H10 3.1471 1.0571 3.1471 2.0617 3.6077 2.0617 3.9535 3.4819 1.7443 3.9535 3.4819
H11 3.1982 3.1982 1.0517 3.6156 1.9932 1.9932 3.6150 3.9535 3.6150 3.9535 1.7443
H12 3.1471 3.1471 1.0571 3.6077 2.0617 2.0617 3.9535 3.4819 3.9535 3.4819 1.7443
Maximum atom distance is 3.9535Å between atoms H9 and H12.
picture of 1,3,5-Trioxane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 C2 119.692 C1 O5 C3 119.692
C2 O6 C3 119.692 O4 C1 O5 119.210
O4 C2 O6 119.210 O5 C3 O6 119.210
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 103.901 O4 C1 H8 108.993
O4 C2 H9 103.901 O4 C2 H10 108.993
O5 C1 H7 103.901 O5 C1 H8 108.993
O5 C3 H11 103.901 O5 C3 H12 108.993
O6 C2 H9 103.901 O6 C2 H10 108.993
O6 C3 H11 103.901 O6 C3 H12 108.993
H7 C1 H8 111.618 H9 C2 H10 111.618
H11 C3 H12 111.618

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