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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

CID/6-311G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3172 0.1748   1.3172 0.0000 -0.1748
C2 -1.1407 -0.6586 0.1748   -0.6586 1.1407 -0.1748
C3 1.1407 -0.6586 0.1748   -0.6586 -1.1407 -0.1748
O4 -1.1486 0.6631 -0.2575   0.6631 1.1486 0.2575
O5 1.1486 0.6631 -0.2575   0.6631 -1.1486 0.2575
O6 0.0000 -1.3263 -0.2575   -1.3263 -0.0000 0.2575
H7 0.0000 2.3065 -0.2581   2.3065 -0.0000 0.2581
H8 0.0000 1.3766 1.2691   1.3766 0.0000 -1.2691
H9 -1.9975 -1.1533 -0.2581   -1.1533 1.9975 0.2581
H10 -1.1922 -0.6883 1.2691   -0.6883 1.1922 -1.2691
H11 1.9975 -1.1533 -0.2581   -1.1533 -1.9975 0.2581
H12 1.1922 -0.6883 1.2691   -0.6883 -1.1922 -1.2691
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.2815 2.2815 1.3907 1.3907 2.6786 1.0799 1.0959 3.2063 2.5770 3.2063 2.5770
C2 2.2815 2.2815 1.3907 2.6786 1.3907 3.2063 2.5770 1.0799 1.0959 3.2063 2.5770
C3 2.2815 2.2815 2.6786 1.3907 1.3907 3.2063 2.5770 3.2063 2.5770 1.0799 1.0959
O4 1.3907 1.3907 2.6786 2.2972 2.2972 2.0050 2.0393 2.0050 2.0393 3.6328 3.1042
O5 1.3907 2.6786 1.3907 2.2972 2.2972 2.0050 2.0393 3.6328 3.1042 2.0050 2.0393
O6 2.6786 1.3907 1.3907 2.2972 2.2972 3.6328 3.1042 2.0050 2.0393 2.0050 2.0393
H7 1.0799 3.2063 3.2063 2.0050 2.0050 3.6328 1.7880 3.9950 3.5669 3.9950 3.5669
H8 1.0959 2.5770 2.5770 2.0393 2.0393 3.1042 1.7880 3.5669 2.3843 3.5669 2.3843
H9 3.2063 1.0799 3.2063 2.0050 3.6328 2.0050 3.9950 3.5669 1.7880 3.9950 3.5669
H10 2.5770 1.0959 2.5770 2.0393 3.1042 2.0393 3.5669 2.3843 1.7880 3.5669 2.3843
H11 3.2063 3.2063 1.0799 3.6328 2.0050 2.0050 3.9950 3.5669 3.9950 3.5669 1.7880
H12 2.5770 2.5770 1.0959 3.1042 2.0393 2.0393 3.5669 2.3843 3.5669 2.3843 1.7880
Maximum atom distance is 3.9950Å 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 110.223 C1 O5 C3 110.223
C2 O6 C3 110.223 O4 C1 O5 111.365
O4 C2 O6 111.365 O5 C3 O6 111.365
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.832 O4 C1 H8 109.628
O4 C2 H9 107.832 O4 C2 H10 109.628
O5 C1 H7 107.832 O5 C1 H8 109.628
O5 C3 H11 107.832 O5 C3 H12 109.628
O6 C2 H9 107.832 O6 C2 H10 109.628
O6 C3 H11 107.832 O6 C3 H12 109.628
H7 C1 H8 110.527 H9 C2 H10 110.527
H11 C3 H12 110.527

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