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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

MP2/CEP-31G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.4005 0.1943   1.4005 0.0000 -0.1943
C2 -1.2129 -0.7003 0.1943   -0.7003 1.2129 -0.1943
C3 1.2129 -0.7003 0.1943   -0.7003 -1.2129 -0.1943
O4 -1.2235 0.7064 -0.2761   0.7064 1.2235 0.2761
O5 1.2235 0.7064 -0.2761   0.7064 -1.2235 0.2761
O6 0.0000 -1.4128 -0.2761   -1.4128 -0.0000 0.2761
H7 0.0000 2.3964 -0.2669   2.3964 -0.0000 0.2669
H8 0.0000 1.4263 1.3102   1.4263 0.0000 -1.3102
H9 -2.0753 -1.1982 -0.2669   -1.1982 2.0753 0.2669
H10 -1.2352 -0.7132 1.3102   -0.7132 1.2352 -1.3102
H11 2.0753 -1.1982 -0.2669   -1.1982 -2.0753 0.2669
H12 1.2352 -0.7132 1.3102   -0.7132 -1.2352 -1.3102
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.4258 2.4258 1.4833 1.4833 2.8524 1.0975 1.1161 3.3576 2.6905 3.3576 2.6905
C2 2.4258 2.4258 1.4833 2.8524 1.4833 3.3576 2.6905 1.0975 1.1161 3.3576 2.6905
C3 2.4258 2.4258 2.8524 1.4833 1.4833 3.3576 2.6905 3.3576 2.6905 1.0975 1.1161
O4 1.4833 1.4833 2.8524 2.4470 2.4470 2.0864 2.1288 2.0864 2.1288 3.8092 3.2522
O5 1.4833 2.8524 1.4833 2.4470 2.4470 2.0864 2.1288 3.8092 3.2522 2.0864 2.1288
O6 2.8524 1.4833 1.4833 2.4470 2.4470 3.8092 3.2522 2.0864 2.1288 2.0864 2.1288
H7 1.0975 3.3576 3.3576 2.0864 2.0864 3.8092 1.8515 4.1507 3.6990 4.1507 3.6990
H8 1.1161 2.6905 2.6905 2.1288 2.1288 3.2522 1.8515 3.6990 2.4705 3.6990 2.4705
H9 3.3576 1.0975 3.3576 2.0864 3.8092 2.0864 4.1507 3.6990 1.8515 4.1507 3.6990
H10 2.6905 1.1161 2.6905 2.1288 3.2522 2.1288 3.6990 2.4705 1.8515 3.6990 2.4705
H11 3.3576 3.3576 1.0975 3.8092 2.0864 2.0864 4.1507 3.6990 4.1507 3.6990 1.8515
H12 2.6905 2.6905 1.1161 3.2522 2.1288 2.1288 3.6990 2.4705 3.6990 2.4705 1.8515
Maximum atom distance is 4.1507Å 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 109.712 C1 O5 C3 109.712
C2 O6 C3 109.712 O4 C1 O5 111.150
O4 C2 O6 111.150 O5 C3 O6 111.150
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 106.939 O4 C1 H8 109.141
O4 C2 H9 106.939 O4 C2 H10 109.142
O5 C1 H7 106.939 O5 C1 H8 109.141
O5 C3 H11 106.939 O5 C3 H12 109.142
O6 C2 H9 106.939 O6 C2 H10 109.142
O6 C3 H11 106.939 O6 C3 H12 109.142
H7 C1 H8 113.526 H9 C2 H10 113.526
H11 C3 H12 113.526

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