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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

CID/3-21G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3673 0.1817   1.3449 -0.2462 0.1817
C2 -1.1841 -0.6836 0.1817   -0.8856 -1.0417 0.1817
C3 1.1841 -0.6836 0.1817   -0.4593 1.2878 0.1817
O4 -1.1930 0.6888 -0.2621   0.4627 -1.2975 -0.2621
O5 1.1930 0.6888 -0.2621   0.8923 1.0495 -0.2621
O6 0.0000 -1.3775 -0.2621   -1.3550 0.2480 -0.2621
H7 0.0000 2.3498 -0.2697   2.3114 -0.4230 -0.2697
H8 0.0000 1.4302 1.2765   1.4069 -0.2575 1.2765
H9 -2.0350 -1.1749 -0.2697   -1.5221 -1.7902 -0.2697
H10 -1.2386 -0.7151 1.2765   -0.9264 -1.0896 1.2765
H11 2.0350 -1.1749 -0.2697   -0.7893 2.2133 -0.2697
H12 1.2386 -0.7151 1.2765   -0.4804 1.3471 1.2765
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.3682 2.3682 1.4424 1.4424 2.7805 1.0812 1.0966 3.2875 2.6588 3.2875 2.6588
C2 2.3682 2.3682 1.4424 2.7805 1.4424 3.2875 2.6588 1.0812 1.0966 3.2875 2.6588
C3 2.3682 2.3682 2.7805 1.4424 1.4424 3.2875 2.6588 3.2875 2.6588 1.0812 1.0966
O4 1.4424 1.4424 2.7805 2.3860 2.3860 2.0451 2.0833 2.0451 2.0833 3.7274 3.2017
O5 1.4424 2.7805 1.4424 2.3860 2.3860 2.0451 2.0833 3.7274 3.2017 2.0451 2.0833
O6 2.7805 1.4424 1.4424 2.3860 2.3860 3.7274 3.2017 2.0451 2.0833 2.0451 2.0833
H7 1.0812 3.2875 3.2875 2.0451 2.0451 3.7274 1.7989 4.0700 3.6494 4.0700 3.6494
H8 1.0966 2.6588 2.6588 2.0833 2.0833 3.2017 1.7989 3.6494 2.4772 3.6494 2.4772
H9 3.2875 1.0812 3.2875 2.0451 3.7274 2.0451 4.0700 3.6494 1.7989 4.0700 3.6494
H10 2.6588 1.0966 2.6588 2.0833 3.2017 2.0833 3.6494 2.4772 1.7989 3.6494 2.4772
H11 3.2875 3.2875 1.0812 3.7274 2.0451 2.0451 4.0700 3.6494 4.0700 3.6494 1.7989
H12 2.6588 2.6588 1.0966 3.2017 2.0833 2.0833 3.6494 2.4772 3.6494 2.4772 1.7989
Maximum atom distance is 4.0700Å 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 110.352 C1 O5 C3 110.352
C2 O6 C3 110.352 O4 C1 O5 111.598
O4 C2 O6 111.598 O5 C3 O6 111.598
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.398 O4 C1 H8 109.524
O4 C2 H9 107.398 O4 C2 H10 109.524
O5 C1 H7 107.398 O5 C1 H8 109.524
O5 C3 H11 107.398 O5 C3 H12 109.524
O6 C2 H9 107.398 O6 C2 H10 109.524
O6 C3 H11 107.398 O6 C3 H12 109.524
H7 C1 H8 111.383 H9 C2 H10 111.383
H11 C3 H12 111.383

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