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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/6-31G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3757 0.1855   1.3757 -0.0000 0.1855
C2 -1.1914 -0.6879 0.1855   -0.6879 -1.1914 0.1855
C3 1.1914 -0.6879 0.1855   -0.6879 1.1914 0.1855
O4 -1.1989 0.6922 -0.2660   0.6922 -1.1989 -0.2660
O5 1.1989 0.6922 -0.2660   0.6922 1.1989 -0.2660
O6 0.0000 -1.3843 -0.2660   -1.3843 0.0000 -0.2660
H7 0.0000 2.3587 -0.2712   2.3587 0.0000 -0.2712
H8 0.0000 1.4289 1.2858   1.4289 -0.0000 1.2858
H9 -2.0427 -1.1793 -0.2712   -1.1793 -2.0427 -0.2712
H10 -1.2374 -0.7144 1.2858   -0.7144 -1.2374 1.2858
H11 2.0427 -1.1793 -0.2712   -1.1793 2.0427 -0.2712
H12 1.2374 -0.7144 1.2858   -0.7144 1.2374 1.2858
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.3828 2.3828 1.4520 1.4520 2.7967 1.0839 1.1016 3.3029 2.6666 3.3029 2.6666
C2 2.3828 2.3828 1.4520 2.7967 1.4520 3.3029 2.6666 1.0839 1.1016 3.3029 2.6666
C3 2.3828 2.3828 2.7967 1.4520 1.4520 3.3029 2.6666 3.3029 2.6666 1.0839 1.1016
O4 1.4520 1.4520 2.7967 2.3977 2.3977 2.0529 2.0948 2.0529 2.0948 3.7430 3.2128
O5 1.4520 2.7967 1.4520 2.3977 2.3977 2.0529 2.0948 3.7430 3.2128 2.0529 2.0948
O6 2.7967 1.4520 1.4520 2.3977 2.3977 3.7430 3.2128 2.0529 2.0948 2.0529 2.0948
H7 1.0839 3.3029 3.3029 2.0529 2.0529 3.7430 1.8135 4.0853 3.6605 4.0853 3.6605
H8 1.1016 2.6666 2.6666 2.0948 2.0948 3.2128 1.8135 3.6605 2.4749 3.6605 2.4749
H9 3.3029 1.0839 3.3029 2.0529 3.7430 2.0529 4.0853 3.6605 1.8135 4.0853 3.6605
H10 2.6666 1.1016 2.6666 2.0948 3.2128 2.0948 3.6605 2.4749 1.8135 3.6605 2.4749
H11 3.3029 3.3029 1.0839 3.7430 2.0529 2.0529 4.0853 3.6605 4.0853 3.6605 1.8135
H12 2.6666 2.6666 1.1016 3.2128 2.0948 2.0948 3.6605 2.4749 3.6605 2.4749 1.8135
Maximum atom distance is 4.0853Å 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 110.275 C1 O5 C3 110.275
C2 O6 C3 110.275 O4 C1 O5 111.309
O4 C2 O6 111.309 O5 C3 O6 111.309
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.212 O4 C1 H8 109.467
O4 C2 H9 107.212 O4 C2 H10 109.467
O5 C1 H7 107.212 O5 C1 H8 109.467
O5 C3 H11 107.212 O5 C3 H12 109.467
O6 C2 H9 107.212 O6 C2 H10 109.467
O6 C3 H11 107.212 O6 C3 H12 109.467
H7 C1 H8 112.158 H9 C2 H10 112.158
H11 C3 H12 112.158

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