return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

HSEh1PBE/6-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3196 0.1789   0.0000 1.3196 0.1789
C2 -1.1428 -0.6598 0.1789   -1.1428 -0.6598 0.1789
C3 1.1428 -0.6598 0.1789   1.1428 -0.6598 0.1789
O4 -1.1601 0.6698 -0.2643   -1.1601 0.6698 -0.2643
O5 1.1601 0.6698 -0.2643   1.1601 0.6698 -0.2643
O6 0.0000 -1.3396 -0.2643   0.0000 -1.3396 -0.2643
H7 0.0000 2.3238 -0.2447   0.0000 2.3238 -0.2447
H8 0.0000 1.3638 1.2855   0.0000 1.3638 1.2855
H9 -2.0125 -1.1619 -0.2447   -2.0125 -1.1619 -0.2447
H10 -1.1811 -0.6819 1.2855   -1.1811 -0.6819 1.2855
H11 2.0125 -1.1619 -0.2447   2.0125 -1.1619 -0.2447
H12 1.1811 -0.6819 1.2855   1.1811 -0.6819 1.2855
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.2856 2.2856 1.4016 1.4016 2.6959 1.0899 1.1075 3.2229 2.5740 3.2229 2.5740
C2 2.2856 2.2856 1.4016 2.6959 1.4016 3.2229 2.5740 1.0899 1.1075 3.2229 2.5740
C3 2.2856 2.2856 2.6959 1.4016 1.4016 3.2229 2.5740 3.2229 2.5740 1.0899 1.1075
O4 1.4016 1.4016 2.6959 2.3203 2.3203 2.0204 2.0565 2.0204 2.0565 3.6635 3.1161
O5 1.4016 2.6959 1.4016 2.3203 2.3203 2.0204 2.0565 3.6635 3.1161 2.0204 2.0565
O6 2.6959 1.4016 1.4016 2.3203 2.3203 3.6635 3.1161 2.0204 2.0565 2.0204 2.0565
H7 1.0899 3.2229 3.2229 2.0204 2.0204 3.6635 1.8064 4.0249 3.5736 4.0249 3.5736
H8 1.1075 2.5740 2.5740 2.0565 2.0565 3.1161 1.8064 3.5736 2.3621 3.5736 2.3621
H9 3.2229 1.0899 3.2229 2.0204 3.6635 2.0204 4.0249 3.5736 1.8064 4.0249 3.5736
H10 2.5740 1.1075 2.5740 2.0565 3.1161 2.0565 3.5736 2.3621 1.8064 3.5736 2.3621
H11 3.2229 3.2229 1.0899 3.6635 2.0204 2.0204 4.0249 3.5736 4.0249 3.5736 1.8064
H12 2.5740 2.5740 1.1075 3.1161 2.0565 2.0565 3.5736 2.3621 3.5736 2.3621 1.8064
Maximum atom distance is 4.0249Å 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 109.240 C1 O5 C3 109.240
C2 O6 C3 109.240 O4 C1 O5 111.731
O4 C2 O6 111.731 O5 C3 O6 111.731
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.714 O4 C1 H8 109.538
O4 C2 H9 107.714 O4 C2 H10 109.538
O5 C1 H7 107.714 O5 C1 H8 109.538
O5 C3 H11 107.714 O5 C3 H12 109.538
O6 C2 H9 107.714 O6 C2 H10 109.538
O6 C3 H11 107.714 O6 C3 H12 109.538
H7 C1 H8 110.581 H9 C2 H10 110.581
H11 C3 H12 110.581

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