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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/SDD


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3948 0.1935   0.0000 -1.3948 -0.1935
C2 -1.2080 -0.6974 0.1935   -1.2080 0.6974 -0.1935
C3 1.2080 -0.6974 0.1935   1.2080 0.6974 -0.1935
O4 -1.2180 0.7032 -0.2746   -1.2180 -0.7032 0.2746
O5 1.2180 0.7032 -0.2746   1.2180 -0.7032 0.2746
O6 0.0000 -1.4064 -0.2746   -0.0000 1.4064 0.2746
H7 0.0000 2.3844 -0.2681   0.0000 -2.3844 0.2681
H8 0.0000 1.4257 1.3035   0.0000 -1.4257 -1.3035
H9 -2.0650 -1.1922 -0.2681   -2.0650 1.1922 0.2681
H10 -1.2347 -0.7129 1.3035   -1.2347 0.7129 -1.3035
H11 2.0650 -1.1922 -0.2681   2.0650 1.1922 0.2681
H12 1.2347 -0.7129 1.3035   1.2347 0.7129 -1.3035
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.4159 2.4159 1.4768 1.4768 2.8401 1.0919 1.1105 3.3422 2.6831 3.3422 2.6831
C2 2.4159 2.4159 1.4768 2.8401 1.4768 3.3422 2.6831 1.0919 1.1105 3.3422 2.6831
C3 2.4159 2.4159 2.8401 1.4768 1.4768 3.3422 2.6831 3.3422 2.6831 1.0919 1.1105
O4 1.4768 1.4768 2.8401 2.4360 2.4360 2.0761 2.1204 2.0761 2.1204 3.7908 3.2421
O5 1.4768 2.8401 1.4768 2.4360 2.4360 2.0761 2.1204 3.7908 3.2421 2.0761 2.1204
O6 2.8401 1.4768 1.4768 2.4360 2.4360 3.7908 3.2421 2.0761 2.1204 2.0761 2.1204
H7 1.0919 3.3422 3.3422 2.0761 2.0761 3.7908 1.8409 4.1300 3.6862 4.1300 3.6862
H8 1.1105 2.6831 2.6831 2.1204 2.1204 3.2421 1.8409 3.6862 2.4695 3.6862 2.4695
H9 3.3422 1.0919 3.3422 2.0761 3.7908 2.0761 4.1300 3.6862 1.8409 4.1300 3.6862
H10 2.6831 1.1105 2.6831 2.1204 3.2421 2.1204 3.6862 2.4695 1.8409 3.6862 2.4695
H11 3.3422 3.3422 1.0919 3.7908 2.0761 2.0761 4.1300 3.6862 4.1300 3.6862 1.8409
H12 2.6831 2.6831 1.1105 3.2421 2.1204 2.1204 3.6862 2.4695 3.6862 2.4695 1.8409
Maximum atom distance is 4.1300Å between atoms H7 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 109.764 C1 O5 C3 109.764
C2 O6 C3 109.764 O4 C1 O5 111.126
O4 C2 O6 111.126 O5 C3 O6 111.126
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 106.887 O4 C1 H8 109.259
O4 C2 H9 106.887 O4 C2 H10 109.259
O5 C1 H7 106.887 O5 C1 H8 109.259
O5 C3 H11 106.887 O5 C3 H12 109.259
O6 C2 H9 106.887 O6 C2 H10 109.259
O6 C3 H11 106.887 O6 C3 H12 109.259
H7 C1 H8 113.409 H9 C2 H10 113.409
H11 C3 H12 113.409

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