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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

B2PLYP/3-21G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3651 0.1900   1.3604 -0.1128 0.1900
C2 -1.1822 -0.6825 0.1900   -0.7779 -1.1217 0.1900
C3 1.1822 -0.6825 0.1900   -0.5825 1.2346 0.1900
O4 -1.2051 0.6957 -0.2733   0.5937 -1.2584 -0.2733
O5 1.2051 0.6957 -0.2733   0.7930 1.1434 -0.2733
O6 0.0000 -1.3915 -0.2733   -1.3867 0.1150 -0.2733
H7 0.0000 2.3587 -0.2443   2.3506 -0.1950 -0.2443
H8 0.0000 1.4010 1.2906   1.3963 -0.1158 1.2906
H9 -2.0427 -1.1794 -0.2443   -1.3442 -1.9382 -0.2443
H10 -1.2133 -0.7005 1.2906   -0.7984 -1.1513 1.2906
H11 2.0427 -1.1794 -0.2443   -1.0065 2.1332 -0.2443
H12 1.2133 -0.7005 1.2906   -0.5978 1.2671 1.2906
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.3644 2.3644 1.4542 1.4542 2.7952 1.0844 1.1012 3.2917 2.6363 3.2917 2.6363
C2 2.3644 2.3644 1.4542 2.7952 1.4542 3.2917 2.6363 1.0844 1.1012 3.2917 2.6363
C3 2.3644 2.3644 2.7952 1.4542 1.4542 3.2917 2.6363 3.2917 2.6363 1.0844 1.1012
O4 1.4542 1.4542 2.7952 2.4101 2.4101 2.0539 2.0966 2.0539 2.0966 3.7503 3.2006
O5 1.4542 2.7952 1.4542 2.4101 2.4101 2.0539 2.0966 3.7503 3.2006 2.0539 2.0966
O6 2.7952 1.4542 1.4542 2.4101 2.4101 3.7503 3.2006 2.0539 2.0966 2.0539 2.0966
H7 1.0844 3.2917 3.2917 2.0539 2.0539 3.7503 1.8092 4.0854 3.6314 4.0854 3.6314
H8 1.1012 2.6363 2.6363 2.0966 2.0966 3.2006 1.8092 3.6314 2.4267 3.6314 2.4267
H9 3.2917 1.0844 3.2917 2.0539 3.7503 2.0539 4.0854 3.6314 1.8092 4.0854 3.6314
H10 2.6363 1.1012 2.6363 2.0966 3.2006 2.0966 3.6314 2.4267 1.8092 3.6314 2.4267
H11 3.2917 3.2917 1.0844 3.7503 2.0539 2.0539 4.0854 3.6314 4.0854 3.6314 1.8092
H12 2.6363 2.6363 1.1012 3.2006 2.0966 2.0966 3.6314 2.4267 3.6314 2.4267 1.8092
Maximum atom distance is 4.0854Å 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 108.765 C1 O5 C3 108.765
C2 O6 C3 108.765 O4 C1 O5 111.921
O4 C2 O6 111.921 O5 C3 O6 111.921
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.107 O4 C1 H8 109.479
O4 C2 H9 107.107 O4 C2 H10 109.479
O5 C1 H7 107.107 O5 C1 H8 109.479
O5 C3 H11 107.107 O5 C3 H12 109.479
O6 C2 H9 107.107 O6 C2 H10 109.479
O6 C3 H11 107.107 O6 C3 H12 109.479
H7 C1 H8 111.734 H9 C2 H10 111.735
H11 C3 H12 111.735

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