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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

HF/CEP-121G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3308 0.1587   0.0000 1.3308 0.1587
C2 -1.1525 -0.6654 0.1587   -1.1525 -0.6654 0.1587
C3 1.1525 -0.6654 0.1587   1.1525 -0.6654 0.1587
O4 -1.1512 0.6646 -0.2661   -1.1512 0.6646 -0.2661
O5 1.1512 0.6646 -0.2661   1.1512 0.6646 -0.2661
O6 0.0000 -1.3293 -0.2661   0.0000 -1.3293 -0.2661
H7 0.0000 2.3131 -0.2878   0.0000 2.3131 -0.2878
H8 0.0000 1.4072 1.2498   0.0000 1.4072 1.2498
H9 -2.0032 -1.1565 -0.2878   -2.0032 -1.1565 -0.2878
H10 -1.2187 -0.7036 1.2498   -1.2187 -0.7036 1.2498
H11 2.0032 -1.1565 -0.2878   2.0032 -1.1565 -0.2878
H12 1.2187 -0.7036 1.2498   1.2187 -0.7036 1.2498
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.3051 2.3051 1.3963 1.3963 2.6938 1.0790 1.0937 3.2248 2.6105 3.2248 2.6105
C2 2.3051 2.3051 1.3963 2.6938 1.3963 3.2248 2.6105 1.0790 1.0937 3.2248 2.6105
C3 2.3051 2.3051 2.6938 1.3963 1.3963 3.2248 2.6105 3.2248 2.6105 1.0790 1.0937
O4 1.3963 1.3963 2.6938 2.3024 2.3024 2.0107 2.0432 2.0107 2.0432 3.6424 3.1283
O5 1.3963 2.6938 1.3963 2.3024 2.3024 2.0107 2.0432 3.6424 3.1283 2.0107 2.0432
O6 2.6938 1.3963 1.3963 2.3024 2.3024 3.6424 3.1283 2.0107 2.0432 2.0107 2.0432
H7 1.0790 3.2248 3.2248 2.0107 2.0107 3.6424 1.7846 4.0064 3.5986 4.0064 3.5986
H8 1.0937 2.6105 2.6105 2.0432 2.0432 3.1283 1.7846 3.5986 2.4373 3.5986 2.4373
H9 3.2248 1.0790 3.2248 2.0107 3.6424 2.0107 4.0064 3.5986 1.7846 4.0064 3.5986
H10 2.6105 1.0937 2.6105 2.0432 3.1283 2.0432 3.5986 2.4373 1.7846 3.5986 2.4373
H11 3.2248 3.2248 1.0790 3.6424 2.0107 2.0107 4.0064 3.5986 4.0064 3.5986 1.7846
H12 2.6105 2.6105 1.0937 3.1283 2.0432 2.0432 3.5986 2.4373 3.5986 2.4373 1.7846
Maximum atom distance is 4.0064Å 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 111.267 C1 O5 C3 111.267
C2 O6 C3 111.267 O4 C1 O5 111.071
O4 C2 O6 111.071 O5 C3 O6 111.071
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.965 O4 C1 H8 109.685
O4 C2 H9 107.965 O4 C2 H10 109.685
O5 C1 H7 107.965 O5 C1 H8 109.685
O5 C3 H11 107.965 O5 C3 H12 109.685
O6 C2 H9 107.965 O6 C2 H10 109.685
O6 C3 H11 107.965 O6 C3 H12 109.685
H7 C1 H8 110.442 H9 C2 H10 110.442
H11 C3 H12 110.442

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