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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/cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.4562 0.0508   1.4465 -0.1673 0.0508
C2 -1.2611 -0.7281 0.0508   -0.8681 -1.1691 0.0508
C3 1.2611 -0.7281 0.0508   -0.5784 1.3364 0.0508
O4 -1.2588 0.7268 -0.0581   0.5774 -1.3340 -0.0581
O5 1.2588 0.7268 -0.0581   0.8666 1.1670 -0.0581
O6 0.0000 -1.4536 -0.0581   -1.4440 0.1670 -0.0581
H7 0.0000 2.0864 -0.7911   2.0726 -0.2397 -0.7911
H8 0.0000 2.0102 0.9509   1.9969 -0.2310 0.9509
H9 -1.8069 -1.0432 -0.7911   -1.2439 -1.6750 -0.7911
H10 -1.7409 -1.0051 0.9509   -1.1984 -1.6139 0.9509
H11 1.8069 -1.0432 -0.7911   -0.8287 1.9147 -0.7911
H12 1.7409 -1.0051 0.9509   -0.7984 1.8448 0.9509
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.5221 2.5221 1.4589 1.4589 2.9118 1.0516 1.0570 3.1969 3.1462 3.1969 3.1462
C2 2.5221 2.5221 1.4589 2.9118 1.4589 3.1969 3.1462 1.0516 1.0570 3.1969 3.1462
C3 2.5221 2.5221 2.9118 1.4589 1.4589 3.1969 3.1462 3.1969 3.1462 1.0516 1.0570
O4 1.4589 1.4589 2.9118 2.5177 2.5177 1.9926 2.0615 1.9926 2.0615 3.6151 3.6077
O5 1.4589 2.9118 1.4589 2.5177 2.5177 1.9926 2.0615 3.6151 3.6077 1.9926 2.0615
O6 2.9118 1.4589 1.4589 2.5177 2.5177 3.6151 3.6077 1.9926 2.0615 1.9926 2.0615
H7 1.0516 3.1969 3.1969 1.9926 1.9926 3.6151 1.7437 3.6137 3.9525 3.6137 3.9525
H8 1.0570 3.1462 3.1462 2.0615 2.0615 3.6077 1.7437 3.9525 3.4817 3.9525 3.4817
H9 3.1969 1.0516 3.1969 1.9926 3.6151 1.9926 3.6137 3.9525 1.7437 3.6137 3.9525
H10 3.1462 1.0570 3.1462 2.0615 3.6077 2.0615 3.9525 3.4817 1.7437 3.9525 3.4817
H11 3.1969 3.1969 1.0516 3.6151 1.9926 1.9926 3.6137 3.9525 3.6137 3.9525 1.7437
H12 3.1462 3.1462 1.0570 3.6077 2.0615 2.0615 3.9525 3.4817 3.9525 3.4817 1.7437
Maximum atom distance is 3.9525Å 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 119.623 C1 O5 C3 119.623
C2 O6 C3 119.623 O4 C1 O5 119.276
O4 C2 O6 119.276 O5 C3 O6 119.276
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 103.881 O4 C1 H8 108.999
O4 C2 H9 103.881 O4 C2 H10 108.999
O5 C1 H7 103.881 O5 C1 H8 108.999
O5 C3 H11 103.881 O5 C3 H12 108.999
O6 C2 H9 103.881 O6 C2 H10 108.999
O6 C3 H11 103.881 O6 C3 H12 108.999
H7 C1 H8 111.569 H9 C2 H10 111.569
H11 C3 H12 111.569

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