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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

HF/CEP-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3310 0.1591   1.3310 0.0000 0.1591
C2 -1.1526 -0.6655 0.1591   -0.6655 -1.1526 0.1591
C3 1.1526 -0.6655 0.1591   -0.6655 1.1526 0.1591
O4 -1.1523 0.6653 -0.2672   0.6653 -1.1523 -0.2672
O5 1.1523 0.6653 -0.2672   0.6653 1.1523 -0.2672
O6 0.0000 -1.3306 -0.2672   -1.3306 0.0000 -0.2672
H7 0.0000 2.3167 -0.2869   2.3167 0.0000 -0.2869
H8 0.0000 1.4037 1.2539   1.4037 0.0000 1.2539
H9 -2.0063 -1.1583 -0.2869   -1.1583 -2.0063 -0.2869
H10 -1.2156 -0.7018 1.2539   -0.7018 -1.2156 1.2539
H11 2.0063 -1.1583 -0.2869   -1.1583 2.0063 -0.2869
H12 1.2156 -0.7018 1.2539   -0.7018 1.2156 1.2539
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.3053 2.3053 1.3974 1.3974 2.6955 1.0819 1.0972 3.2281 2.6093 3.2281 2.6093
C2 2.3053 2.3053 1.3974 2.6955 1.3974 3.2281 2.6093 1.0819 1.0972 3.2281 2.6093
C3 2.3053 2.3053 2.6955 1.3974 1.3974 3.2281 2.6093 3.2281 2.6093 1.0819 1.0972
O4 1.3974 1.3974 2.6955 2.3047 2.3047 2.0138 2.0461 2.0138 2.0461 3.6473 3.1289
O5 1.3974 2.6955 1.3974 2.3047 2.3047 2.0138 2.0461 3.6473 3.1289 2.0138 2.0461
O6 2.6955 1.3974 1.3974 2.3047 2.3047 3.6473 3.1289 2.0138 2.0461 2.0138 2.0461
H7 1.0819 3.2281 3.2281 2.0138 2.0138 3.6473 1.7909 4.0126 3.6004 4.0126 3.6004
H8 1.0972 2.6093 2.6093 2.0461 2.0461 3.1289 1.7909 3.6004 2.4313 3.6004 2.4313
H9 3.2281 1.0819 3.2281 2.0138 3.6473 2.0138 4.0126 3.6004 1.7909 4.0126 3.6004
H10 2.6093 1.0972 2.6093 2.0461 3.1289 2.0461 3.6004 2.4313 1.7909 3.6004 2.4313
H11 3.2281 3.2281 1.0819 3.6473 2.0138 2.0138 4.0126 3.6004 4.0126 3.6004 1.7909
H12 2.6093 2.6093 1.0972 3.1289 2.0461 2.0461 3.6004 2.4313 3.6004 2.4313 1.7909
Maximum atom distance is 4.0126Å 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 111.148 C1 O5 C3 111.148
C2 O6 C3 111.148 O4 C1 O5 111.104
O4 C2 O6 111.104 O5 C3 O6 111.104
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.955 O4 C1 H8 109.630
O4 C2 H9 107.955 O4 C2 H10 109.630
O5 C1 H7 107.955 O5 C1 H8 109.630
O5 C3 H11 107.955 O5 C3 H12 109.630
O6 C2 H9 107.955 O6 C2 H10 109.630
O6 C3 H11 107.955 O6 C3 H12 109.630
H7 C1 H8 110.543 H9 C2 H10 110.543
H11 C3 H12 110.543

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