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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

M06-2X/6-311G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3242 0.1790   1.3242 0.0000 0.1790
C2 -1.1468 -0.6621 0.1790   -0.6621 -1.1468 0.1790
C3 1.1468 -0.6621 0.1790   -0.6621 1.1468 0.1790
O4 -1.1576 0.6683 -0.2633   0.6683 -1.1576 -0.2633
O5 1.1576 0.6683 -0.2633   0.6683 1.1576 -0.2633
O6 0.0000 -1.3367 -0.2633   -1.3367 -0.0000 -0.2633
H7 0.0000 2.3221 -0.2489   2.3221 -0.0000 -0.2489
H8 0.0000 1.3657 1.2815   1.3657 0.0000 1.2815
H9 -2.0110 -1.1611 -0.2489   -1.1611 -2.0110 -0.2489
H10 -1.1827 -0.6829 1.2815   -0.6829 -1.1827 1.2815
H11 2.0110 -1.1611 -0.2489   -1.1611 2.0110 -0.2489
H12 1.1827 -0.6829 1.2815   -0.6829 1.1827 1.2815
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.2935 2.2935 1.4021 1.4021 2.6973 1.0858 1.1033 3.2255 2.5773 3.2255 2.5773
C2 2.2935 2.2935 1.4021 2.6973 1.4021 3.2255 2.5773 1.0858 1.1033 3.2255 2.5773
C3 2.2935 2.2935 2.6973 1.4021 1.4021 3.2255 2.5773 3.2255 2.5773 1.0858 1.1033
O4 1.4021 1.4021 2.6973 2.3152 2.3152 2.0187 2.0525 2.0187 2.0525 3.6588 3.1128
O5 1.4021 2.6973 1.4021 2.3152 2.3152 2.0187 2.0525 3.6588 3.1128 2.0187 2.0525
O6 2.6973 1.4021 1.4021 2.3152 2.3152 3.6588 3.1128 2.0187 2.0525 2.0187 2.0525
H7 1.0858 3.2255 3.2255 2.0187 2.0187 3.6588 1.8047 4.0220 3.5737 4.0220 3.5737
H8 1.1033 2.5773 2.5773 2.0525 2.0525 3.1128 1.8047 3.5737 2.3655 3.5737 2.3655
H9 3.2255 1.0858 3.2255 2.0187 3.6588 2.0187 4.0220 3.5737 1.8047 4.0220 3.5736
H10 2.5773 1.1033 2.5773 2.0525 3.1128 2.0525 3.5737 2.3655 1.8047 3.5736 2.3655
H11 3.2255 3.2255 1.0858 3.6588 2.0187 2.0187 4.0220 3.5737 4.0220 3.5736 1.8047
H12 2.5773 2.5773 1.1033 3.1128 2.0525 2.0525 3.5737 2.3655 3.5736 2.3655 1.8047
Maximum atom distance is 4.0220Å 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 109.752 C1 O5 C3 109.752
C2 O6 C3 109.752 O4 C1 O5 111.305
O4 C2 O6 111.305 O5 C3 O6 111.305
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.792 O4 C1 H8 109.444
O4 C2 H9 107.792 O4 C2 H10 109.444
O5 C1 H7 107.792 O5 C1 H8 109.444
O5 C3 H11 107.792 O5 C3 H12 109.444
O6 C2 H9 107.792 O6 C2 H10 109.444
O6 C3 H11 107.792 O6 C3 H12 109.444
H7 C1 H8 111.052 H9 C2 H10 111.052
H11 C3 H12 111.052

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