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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

B3LYPultrafine/TZVP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3347 0.1792   1.3207 -0.1928 0.1792
C2 -1.1559 -0.6674 0.1792   -0.8274 -1.0474 0.1792
C3 1.1559 -0.6674 0.1792   -0.4934 1.2402 0.1792
O4 -1.1663 0.6734 -0.2626   0.4978 -1.2513 -0.2626
O5 1.1663 0.6734 -0.2626   0.8348 1.0568 -0.2626
O6 0.0000 -1.3467 -0.2626   -1.3326 0.1945 -0.2626
H7 0.0000 2.3300 -0.2553   2.3056 -0.3366 -0.2553
H8 0.0000 1.3877 1.2808   1.3731 -0.2005 1.2808
H9 -2.0179 -1.1650 -0.2553   -1.4443 -1.8284 -0.2553
H10 -1.2018 -0.6938 1.2808   -0.8602 -1.0889 1.2808
H11 2.0179 -1.1650 -0.2553   -0.8613 2.1650 -0.2553
H12 1.2018 -0.6938 1.2808   -0.5130 1.2894 1.2808
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.3118 2.3118 1.4117 1.4117 2.7176 1.0860 1.1028 3.2418 2.6025 3.2418 2.6025
C2 2.3118 2.3118 1.4117 2.7176 1.4117 3.2418 2.6025 1.0860 1.1028 3.2418 2.6025
C3 2.3118 2.3118 2.7176 1.4117 1.4117 3.2418 2.6025 3.2418 2.6025 1.0860 1.1028
O4 1.4117 1.4117 2.7176 2.3326 2.3326 2.0260 2.0622 2.0260 2.0622 3.6767 3.1399
O5 1.4117 2.7176 1.4117 2.3326 2.3326 2.0260 2.0622 3.6767 3.1399 2.0260 2.0622
O6 2.7176 1.4117 1.4117 2.3326 2.3326 3.6767 3.1399 2.0260 2.0622 2.0260 2.0622
H7 1.0860 3.2418 3.2418 2.0260 2.0260 3.6767 1.8021 4.0357 3.5983 4.0357 3.5983
H8 1.1028 2.6025 2.6025 2.0622 2.0622 3.1399 1.8021 3.5983 2.4035 3.5983 2.4035
H9 3.2418 1.0860 3.2418 2.0260 3.6767 2.0260 4.0357 3.5983 1.8021 4.0357 3.5983
H10 2.6025 1.1028 2.6025 2.0622 3.1399 2.0622 3.5983 2.4035 1.8021 3.5983 2.4035
H11 3.2418 3.2418 1.0860 3.6767 2.0260 2.0260 4.0357 3.5983 4.0357 3.5983 1.8021
H12 2.6025 2.6025 1.1028 3.1399 2.0622 2.0622 3.5983 2.4035 3.5983 2.4035 1.8021
Maximum atom distance is 4.0357Å 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 109.932 C1 O5 C3 109.932
C2 O6 C3 109.932 O4 C1 O5 111.413
O4 C2 O6 111.413 O5 C3 O6 111.413
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.706 O4 C1 H8 109.580
O4 C2 H9 107.706 O4 C2 H10 109.580
O5 C1 H7 107.706 O5 C1 H8 109.580
O5 C3 H11 107.706 O5 C3 H12 109.580
O6 C2 H9 107.706 O6 C2 H10 109.580
O6 C3 H11 107.706 O6 C3 H12 109.580
H7 C1 H8 110.834 H9 C2 H10 110.834
H11 C3 H12 110.834

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