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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/CEP-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3354 0.1744   1.3354 0.0000 -0.1744
C2 -1.1565 -0.6677 0.1744   -0.6677 -1.1565 -0.1744
C3 1.1565 -0.6677 0.1744   -0.6677 1.1565 -0.1744
O4 -1.1797 0.6811 -0.2892   0.6811 -1.1797 0.2892
O5 1.1797 0.6811 -0.2892   0.6811 1.1797 0.2892
O6 0.0000 -1.3622 -0.2892   -1.3622 -0.0000 0.2892
H7 0.0000 2.3472 -0.2498   2.3472 -0.0000 0.2498
H8 0.0000 1.3528 1.2876   1.3528 0.0000 -1.2876
H9 -2.0327 -1.1736 -0.2498   -1.1736 -2.0327 0.2498
H10 -1.1716 -0.6764 1.2876   -0.6764 -1.1716 -1.2876
H11 2.0327 -1.1736 -0.2498   -1.1736 2.0327 0.2498
H12 1.1716 -0.6764 1.2876   -0.6764 1.1716 -1.2876
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.3131 2.3131 1.4264 1.4264 2.7371 1.0970 1.1134 3.2568 2.5806 3.2568 2.5806
C2 2.3131 2.3131 1.4264 2.7371 1.4264 3.2568 2.5806 1.0970 1.1134 3.2568 2.5806
C3 2.3131 2.3131 2.7371 1.4264 1.4264 3.2568 2.5806 3.2568 2.5806 1.0970 1.1134
O4 1.4264 1.4264 2.7371 2.3593 2.3593 2.0418 2.0807 2.0418 2.0807 3.7095 3.1397
O5 1.4264 2.7371 1.4264 2.3593 2.3593 2.0418 2.0807 3.7095 3.1397 2.0418 2.0807
O6 2.7371 1.4264 1.4264 2.3593 2.3593 3.7095 3.1397 2.0418 2.0807 2.0418 2.0807
H7 1.0970 3.2568 3.2568 2.0418 2.0418 3.7095 1.8310 4.0654 3.5886 4.0654 3.5886
H8 1.1134 2.5806 2.5806 2.0807 2.0807 3.1397 1.8310 3.5886 2.3431 3.5886 2.3431
H9 3.2568 1.0970 3.2568 2.0418 3.7095 2.0418 4.0654 3.5886 1.8310 4.0654 3.5886
H10 2.5806 1.1134 2.5806 2.0807 3.1397 2.0807 3.5886 2.3431 1.8310 3.5886 2.3431
H11 3.2568 3.2568 1.0970 3.7095 2.0418 2.0418 4.0654 3.5886 4.0654 3.5886 1.8310
H12 2.5806 2.5806 1.1134 3.1397 2.0807 2.0807 3.5886 2.3431 3.5886 2.3431 1.8310
Maximum atom distance is 4.0654Å 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 108.344 C1 O5 C3 108.344
C2 O6 C3 108.345 O4 C1 O5 111.582
O4 C2 O6 111.582 O5 C3 O6 111.582
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.301 O4 C1 H8 109.398
O4 C2 H9 107.301 O4 C2 H10 109.398
O5 C1 H7 107.301 O5 C1 H8 109.398
O5 C3 H11 107.301 O5 C3 H12 109.398
O6 C2 H9 107.301 O6 C2 H10 109.398
O6 C3 H11 107.301 O6 C3 H12 109.398
H7 C1 H8 111.853 H9 C2 H10 111.853
H11 C3 H12 111.853

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