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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

MP3=FULL/aug-cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3306 0.1830   -0.0000 -1.3306 -0.1830
C2 -1.1523 -0.6653 0.1830   -1.1523 0.6653 -0.1830
C3 1.1523 -0.6653 0.1830   1.1523 0.6653 -0.1830
O4 -1.1663 0.6733 -0.2686   -1.1663 -0.6733 0.2686
O5 1.1663 0.6733 -0.2686   1.1663 -0.6733 0.2686
O6 0.0000 -1.3467 -0.2686   0.0000 1.3467 0.2686
H7 0.0000 2.3392 -0.2415   -0.0000 -2.3392 0.2415
H8 0.0000 1.3647 1.2923   -0.0000 -1.3647 -1.2923
H9 -2.0258 -1.1696 -0.2415   -2.0258 1.1696 0.2415
H10 -1.1819 -0.6824 1.2923   -1.1819 0.6824 -1.2923
H11 2.0258 -1.1696 -0.2415   2.0258 1.1696 0.2415
H12 1.1819 -0.6824 1.2923   1.1819 0.6824 -1.2923
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.3046 2.3046 1.4128 1.4128 2.7151 1.0943 1.1098 3.2458 2.5844 3.2458 2.5844
C2 2.3046 2.3046 1.4128 2.7151 1.4128 3.2458 2.5844 1.0943 1.1098 3.2458 2.5844
C3 2.3046 2.3046 2.7151 1.4128 1.4128 3.2458 2.5844 3.2458 2.5844 1.0943 1.1098
O4 1.4128 1.4128 2.7151 2.3325 2.3325 2.0337 2.0675 2.0337 2.0675 3.6860 3.1286
O5 1.4128 2.7151 1.4128 2.3325 2.3325 2.0337 2.0675 3.6860 3.1286 2.0337 2.0675
O6 2.7151 1.4128 1.4128 2.3325 2.3325 3.6860 3.1286 2.0337 2.0675 2.0337 2.0675
H7 1.0943 3.2458 3.2458 2.0337 2.0337 3.6860 1.8172 4.0517 3.5888 4.0517 3.5888
H8 1.1098 2.5844 2.5844 2.0675 2.0675 3.1286 1.8172 3.5888 2.3637 3.5888 2.3637
H9 3.2458 1.0943 3.2458 2.0337 3.6860 2.0337 4.0517 3.5888 1.8172 4.0517 3.5888
H10 2.5844 1.1098 2.5844 2.0675 3.1286 2.0675 3.5888 2.3637 1.8172 3.5888 2.3637
H11 3.2458 3.2458 1.0943 3.6860 2.0337 2.0337 4.0517 3.5888 4.0517 3.5888 1.8172
H12 2.5844 2.5844 1.1098 3.1286 2.0675 2.0675 3.5888 2.3637 3.5888 2.3637 1.8172
Maximum atom distance is 4.0517Å 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 109.295 C1 O5 C3 109.295
C2 O6 C3 109.295 O4 C1 O5 111.274
O4 C2 O6 111.274 O5 C3 O6 111.274
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.745 O4 C1 H8 109.500
O4 C2 H9 107.745 O4 C2 H10 109.500
O5 C1 H7 107.745 O5 C1 H8 109.500
O5 C3 H11 107.745 O5 C3 H12 109.500
O6 C2 H9 107.745 O6 C2 H10 109.500
O6 C3 H11 107.745 O6 C3 H12 109.500
H7 C1 H8 111.062 H9 C2 H10 111.062
H11 C3 H12 111.062

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