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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

B2PLYP=FULL/6-311G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3264 0.1804   0.0000 1.3264 0.1804
C2 -1.1487 -0.6632 0.1804   -1.1487 -0.6632 0.1804
C3 1.1487 -0.6632 0.1804   1.1487 -0.6632 0.1804
O4 -1.1648 0.6725 -0.2644   -1.1648 0.6725 -0.2644
O5 1.1648 0.6725 -0.2644   1.1648 0.6725 -0.2644
O6 0.0000 -1.3450 -0.2644   0.0000 -1.3450 -0.2644
H7 0.0000 2.3233 -0.2487   0.0000 2.3233 -0.2487
H8 0.0000 1.3708 1.2818   0.0000 1.3708 1.2818
H9 -2.0120 -1.1616 -0.2487   -2.0120 -1.1616 -0.2487
H10 -1.1871 -0.6854 1.2818   -1.1871 -0.6854 1.2818
H11 2.0120 -1.1616 -0.2487   2.0120 -1.1616 -0.2487
H12 1.1871 -0.6854 1.2818   1.1871 -0.6854 1.2818
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.2974 2.2974 1.4079 1.4079 2.7081 1.0853 1.1023 3.2284 2.5826 3.2284 2.5826
C2 2.2974 2.2974 1.4079 2.7081 1.4079 3.2284 2.5826 1.0853 1.1023 3.2284 2.5826
C3 2.2974 2.2974 2.7081 1.4079 1.4079 3.2284 2.5826 3.2284 2.5826 1.0853 1.1023
O4 1.4079 1.4079 2.7081 2.3295 2.3295 2.0204 2.0579 2.0204 2.0579 3.6682 3.1250
O5 1.4079 2.7081 1.4079 2.3295 2.3295 2.0204 2.0579 3.6682 3.1250 2.0204 2.0579
O6 2.7081 1.4079 1.4079 2.3295 2.3295 3.6682 3.1250 2.0204 2.0579 2.0204 2.0579
H7 1.0853 3.2284 3.2284 2.0204 2.0204 3.6682 1.8027 4.0240 3.5782 4.0240 3.5782
H8 1.1023 2.5826 2.5826 2.0579 2.0579 3.1250 1.8027 3.5782 2.3742 3.5782 2.3742
H9 3.2284 1.0853 3.2284 2.0204 3.6682 2.0204 4.0240 3.5782 1.8027 4.0240 3.5782
H10 2.5826 1.1023 2.5826 2.0579 3.1250 2.0579 3.5782 2.3742 1.8027 3.5782 2.3742
H11 3.2284 3.2284 1.0853 3.6682 2.0204 2.0204 4.0240 3.5782 4.0240 3.5782 1.8027
H12 2.5826 2.5826 1.1023 3.1250 2.0579 2.0579 3.5782 2.3742 3.5782 2.3742 1.8027
Maximum atom distance is 4.0240Å 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 109.355 C1 O5 C3 109.355
C2 O6 C3 109.355 O4 C1 O5 111.649
O4 C2 O6 111.649 O5 C3 O6 111.649
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.563 O4 C1 H8 109.532
O4 C2 H9 107.563 O4 C2 H10 109.532
O5 C1 H7 107.563 O5 C1 H8 109.532
O5 C3 H11 107.563 O5 C3 H12 109.532
O6 C2 H9 107.563 O6 C2 H10 109.532
O6 C3 H11 107.563 O6 C3 H12 109.532
H7 C1 H8 110.982 H9 C2 H10 110.982
H11 C3 H12 110.982

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