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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

HSEh1PBE/aug-cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3214 0.1785   0.5016 1.2225 0.1785
C2 -1.1444 -0.6607 0.1785   -1.3095 -0.1769 0.1785
C3 1.1444 -0.6607 0.1785   0.8080 -1.0456 0.1785
O4 -1.1573 0.6682 -0.2634   -0.8171 1.0574 -0.2634
O5 1.1573 0.6682 -0.2634   1.3243 0.1789 -0.2634
O6 0.0000 -1.3363 -0.2634   -0.5072 -1.2363 -0.2634
H7 0.0000 2.3223 -0.2451   0.8814 2.1485 -0.2451
H8 0.0000 1.3631 1.2814   0.5174 1.2611 1.2814
H9 -2.0112 -1.1611 -0.2451   -2.3014 -0.3109 -0.2451
H10 -1.1805 -0.6816 1.2814   -1.3509 -0.1825 1.2814
H11 2.0112 -1.1611 -0.2451   1.4199 -1.8376 -0.2451
H12 1.1805 -0.6816 1.2814   0.8335 -1.0786 1.2814
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.2888 2.2888 1.4005 1.4005 2.6942 1.0868 1.1037 3.2229 2.5733 3.2229 2.5733
C2 2.2888 2.2888 1.4005 2.6942 1.4005 3.2229 2.5733 1.0868 1.1037 3.2229 2.5733
C3 2.2888 2.2888 2.6942 1.4005 1.4005 3.2229 2.5733 3.2229 2.5733 1.0868 1.1037
O4 1.4005 1.4005 2.6942 2.3146 2.3146 2.0189 2.0515 2.0189 2.0515 3.6587 3.1102
O5 1.4005 2.6942 1.4005 2.3146 2.3146 2.0189 2.0515 3.6587 3.1102 2.0189 2.0515
O6 2.6942 1.4005 1.4005 2.3146 2.3146 3.6587 3.1102 2.0189 2.0515 2.0189 2.0515
H7 1.0868 3.2229 3.2229 2.0189 2.0189 3.6587 1.8028 4.0223 3.5703 4.0223 3.5703
H8 1.1037 2.5733 2.5733 2.0515 2.0515 3.1102 1.8028 3.5703 2.3610 3.5703 2.3610
H9 3.2229 1.0868 3.2229 2.0189 3.6587 2.0189 4.0223 3.5703 1.8028 4.0223 3.5703
H10 2.5733 1.1037 2.5733 2.0515 3.1102 2.0515 3.5703 2.3610 1.8028 3.5703 2.3610
H11 3.2229 3.2229 1.0868 3.6587 2.0189 2.0189 4.0223 3.5703 4.0223 3.5703 1.8028
H12 2.5733 2.5733 1.1037 3.1102 2.0515 2.0515 3.5703 2.3610 3.5703 2.3610 1.8028
Maximum atom distance is 4.0223Å 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 109.596 C1 O5 C3 109.596
C2 O6 C3 109.596 O4 C1 O5 111.451
O4 C2 O6 111.451 O5 C3 O6 111.451
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.852 O4 C1 H8 109.449
O4 C2 H9 107.852 O4 C2 H10 109.449
O5 C1 H7 107.852 O5 C1 H8 109.449
O5 C3 H11 107.852 O5 C3 H12 109.449
O6 C2 H9 107.852 O6 C2 H10 109.449
O6 C3 H11 107.852 O6 C3 H12 109.449
H7 C1 H8 110.774 H9 C2 H10 110.774
H11 C3 H12 110.774

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