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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

B1B95/6-311G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3156 0.1814   1.3156 -0.0000 0.1814
C2 -1.1394 -0.6578 0.1814   -0.6578 -1.1394 0.1814
C3 1.1394 -0.6578 0.1814   -0.6578 1.1394 0.1814
O4 -1.1577 0.6684 -0.2682   0.6684 -1.1577 -0.2682
O5 1.1577 0.6684 -0.2682   0.6684 1.1577 -0.2682
O6 0.0000 -1.3368 -0.2682   -1.3368 0.0000 -0.2682
H7 0.0000 2.3210 -0.2286   2.3210 0.0000 -0.2286
H8 0.0000 1.3395 1.2858   1.3395 -0.0000 1.2858
H9 -2.0101 -1.1605 -0.2286   -1.1605 -2.0101 -0.2286
H10 -1.1601 -0.6698 1.2858   -0.6698 -1.1601 1.2858
H11 2.0101 -1.1605 -0.2286   -1.1605 2.0101 -0.2286
H12 1.1601 -0.6698 1.2858   -0.6698 1.1600 1.2858
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.2787 2.2787 1.4004 1.4004 2.6902 1.0858 1.1046 3.2155 2.5509 3.2155 2.5509
C2 2.2787 2.2787 1.4004 2.6902 1.4004 3.2155 2.5509 1.0858 1.1046 3.2155 2.5509
C3 2.2787 2.2787 2.6902 1.4004 1.4004 3.2155 2.5509 3.2155 2.5509 1.0858 1.1046
O4 1.4004 1.4004 2.6902 2.3154 2.3154 2.0182 2.0507 2.0182 2.0507 3.6580 3.0947
O5 1.4004 2.6902 1.4004 2.3154 2.3154 2.0182 2.0507 3.6580 3.0947 2.0182 2.0507
O6 2.6902 1.4004 1.4004 2.3154 2.3154 3.6580 3.0947 2.0182 2.0507 2.0182 2.0507
H7 1.0858 3.2155 3.2155 2.0182 2.0182 3.6580 1.8046 4.0201 3.5474 4.0201 3.5474
H8 1.1046 2.5509 2.5509 2.0507 2.0507 3.0947 1.8046 3.5474 2.3201 3.5474 2.3201
H9 3.2155 1.0858 3.2155 2.0182 3.6580 2.0182 4.0201 3.5474 1.8046 4.0202 3.5474
H10 2.5509 1.1046 2.5509 2.0507 3.0947 2.0507 3.5474 2.3201 1.8046 3.5474 2.3201
H11 3.2155 3.2155 1.0858 3.6580 2.0182 2.0182 4.0201 3.5474 4.0202 3.5474 1.8046
H12 2.5509 2.5509 1.1046 3.0947 2.0507 2.0507 3.5474 2.3201 3.5474 2.3201 1.8046
Maximum atom distance is 4.0202Å between atoms H9 and H11.
picture of 1,3,5-Trioxane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 C2 108.893 C1 O5 C3 108.893
C2 O6 C3 108.893 O4 C1 O5 111.513
O4 C2 O6 111.513 O5 C3 O6 111.513
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.864 O4 C1 H8 109.325
O4 C2 H9 107.864 O4 C2 H10 109.325
O5 C1 H7 107.864 O5 C1 H8 109.325
O5 C3 H11 107.864 O5 C3 H12 109.325
O6 C2 H9 107.864 O6 C2 H10 109.325
O6 C3 H11 107.864 O6 C3 H12 109.325
H7 C1 H8 110.944 H9 C2 H10 110.943
H11 C3 H12 110.943

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