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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

MP2=FULL/STO-3G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3456 0.2030   1.3456 0.0000 -0.2030
C2 -1.1653 -0.6728 0.2030   -0.6728 1.1653 -0.2030
C3 1.1653 -0.6728 0.2030   -0.6728 -1.1653 -0.2030
O4 -1.2182 0.7033 -0.2952   0.7033 1.2182 0.2952
O5 1.2182 0.7033 -0.2952   0.7033 -1.2182 0.2952
O6 0.0000 -1.4066 -0.2952   -1.4066 -0.0000 0.2952
H7 0.0000 2.3904 -0.1855   2.3904 -0.0000 0.1855
H8 0.0000 1.3666 1.3285   1.3666 0.0000 -1.3285
H9 -2.0702 -1.1952 -0.1855   -1.1952 2.0702 0.1855
H10 -1.1835 -0.6833 1.3285   -0.6833 1.1835 -1.3285
H11 2.0702 -1.1952 -0.1855   -1.1952 -2.0702 0.1855
H12 1.1835 -0.6833 1.3285   -0.6833 -1.1835 -1.3285
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.3306 2.3306 1.4645 1.4645 2.7969 1.1148 1.1257 3.3003 2.6046 3.3003 2.6046
C2 2.3306 2.3306 1.4645 2.7969 1.4645 3.3003 2.6046 1.1148 1.1257 3.3003 2.6046
C3 2.3306 2.3306 2.7969 1.4645 1.4645 3.3003 2.6046 3.3003 2.6046 1.1148 1.1257
O4 1.4645 1.4645 2.7969 2.4363 2.4363 2.0838 2.1355 2.0838 2.1355 3.7987 3.2136
O5 1.4645 2.7969 1.4645 2.4363 2.4363 2.0838 2.1355 3.7987 3.2136 2.0838 2.1355
O6 2.7969 1.4645 1.4645 2.4363 2.4363 3.7987 3.2136 2.0838 2.1355 2.0838 2.1355
H7 1.1148 3.3003 3.3003 2.0838 2.0838 3.7987 1.8277 4.1404 3.6250 4.1404 3.6250
H8 1.1257 2.6046 2.6046 2.1355 2.1355 3.2136 1.8277 3.6250 2.3670 3.6250 2.3670
H9 3.3003 1.1148 3.3003 2.0838 3.7987 2.0838 4.1404 3.6250 1.8277 4.1404 3.6250
H10 2.6046 1.1257 2.6046 2.1355 3.2136 2.1355 3.6250 2.3670 1.8277 3.6250 2.3670
H11 3.3003 3.3003 1.1148 3.7987 2.0838 2.0838 4.1404 3.6250 4.1404 3.6250 1.8277
H12 2.6046 2.6046 1.1257 3.2136 2.1355 2.1355 3.6250 2.3670 3.6250 2.3670 1.8277
Maximum atom distance is 4.1404Å 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 105.447 C1 O5 C3 105.447
C2 O6 C3 105.447 O4 C1 O5 112.574
O4 C2 O6 112.574 O5 C3 O6 112.574
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.008 O4 C1 H8 110.384
O4 C2 H9 107.008 O4 C2 H10 110.384
O5 C1 H7 107.008 O5 C1 H8 110.384
O5 C3 H11 107.008 O5 C3 H12 110.384
O6 C2 H9 107.008 O6 C2 H10 110.384
O6 C3 H11 107.008 O6 C3 H12 110.384
H7 C1 H8 109.327 H9 C2 H10 109.327
H11 C3 H12 109.327

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