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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

MP2/6-31G(2df,p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3143 0.1851   1.3143 0.0000 0.1851
C2 -1.1382 -0.6571 0.1851   -0.6571 -1.1382 0.1851
C3 1.1382 -0.6571 0.1851   -0.6571 1.1382 0.1851
O4 -1.1607 0.6701 -0.2717   0.6701 -1.1607 -0.2717
O5 1.1607 0.6701 -0.2717   0.6701 1.1607 -0.2717
O6 0.0000 -1.3403 -0.2717   -1.3403 0.0000 -0.2717
H7 0.0000 2.3215 -0.2244   2.3215 0.0000 -0.2244
H8 0.0000 1.3375 1.2881   1.3375 0.0000 1.2881
H9 -2.0105 -1.1608 -0.2244   -1.1608 -2.0105 -0.2244
H10 -1.1583 -0.6687 1.2881   -0.6687 -1.1583 1.2881
H11 2.0105 -1.1608 -0.2244   -1.1608 2.0105 -0.2244
H12 1.1583 -0.6687 1.2881   -0.6687 1.1583 1.2881
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.2764 2.2764 1.4038 1.4038 2.6935 1.0873 1.1033 3.2149 2.5477 3.2149 2.5477
C2 2.2764 2.2764 1.4038 2.6935 1.4038 3.2149 2.5477 1.0873 1.1033 3.2149 2.5477
C3 2.2764 2.2764 2.6935 1.4038 1.4038 3.2149 2.5477 3.2149 2.5477 1.0873 1.1033
O4 1.4038 1.4038 2.6935 2.3214 2.3214 2.0191 2.0556 2.0191 2.0556 3.6621 3.0989
O5 1.4038 2.6935 1.4038 2.3214 2.3214 2.0191 2.0556 3.6621 3.0989 2.0191 2.0556
O6 2.6935 1.4038 1.4038 2.3214 2.3214 3.6621 3.0989 2.0191 2.0556 2.0191 2.0556
H7 1.0873 3.2149 3.2149 2.0191 2.0191 3.6621 1.8045 4.0210 3.5456 4.0210 3.5456
H8 1.1033 2.5477 2.5477 2.0556 2.0556 3.0989 1.8045 3.5456 2.3166 3.5456 2.3166
H9 3.2149 1.0873 3.2149 2.0191 3.6621 2.0191 4.0210 3.5456 1.8045 4.0210 3.5456
H10 2.5477 1.1033 2.5477 2.0556 3.0989 2.0556 3.5456 2.3166 1.8045 3.5456 2.3166
H11 3.2149 3.2149 1.0873 3.6621 2.0191 2.0191 4.0210 3.5456 4.0210 3.5456 1.8045
H12 2.5477 2.5477 1.1033 3.0989 2.0556 2.0556 3.5456 2.3166 3.5456 2.3166 1.8045
Maximum atom distance is 4.0210Å 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 108.340 C1 O5 C3 108.340
C2 O6 C3 108.340 O4 C1 O5 111.543
O4 C2 O6 111.543 O5 C3 O6 111.543
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.608 O4 C1 H8 109.572
O4 C2 H9 107.608 O4 C2 H10 109.572
O5 C1 H7 107.608 O5 C1 H8 109.572
O5 C3 H11 107.608 O5 C3 H12 109.572
O6 C2 H9 107.608 O6 C2 H10 109.572
O6 C3 H11 107.608 O6 C3 H12 109.572
H7 C1 H8 110.916 H9 C2 H10 110.916
H11 C3 H12 110.916

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