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Geometry for C2H4O3 (trioxolane124) 1A C2

1910171554
InChI=1S/C2H4O3/c1-3-2-5-4-1/h1-2H2 INChIKey=RZYIPLSVRHWROD-UHFFFAOYSA-N

MP2/CEP-121G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.2406   1.2250 0.1961 0.0000
C2 0.0000 1.1886 0.3429   0.3386 0.0542 1.1886
C3 0.0000 -1.1886 0.3429   0.3386 0.0542 -1.1886
O4 -0.4091 -0.6705 -0.9959   -0.9187 -0.5614 -0.6705
O5 0.4091 0.6705 -0.9959   -1.0480 0.2466 0.6705
H6 -1.0124 1.6106 0.2984   0.4547 -0.9525 1.6106
H7 1.0124 -1.6106 0.2984   0.1346 1.0469 -1.6106
H8 0.7826 1.8920 0.6489   0.5171 0.8754 1.8920
H9 -0.7826 -1.8920 0.6489   0.7645 -0.6702 -1.8920
Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 H6 H7 H8 H9
O1 1.4895 1.4895 2.3703 2.3703 2.1229 2.1229 2.1312 2.1312
C2 1.4895 2.3771 2.3272 1.4926 1.0978 2.9770 1.0959 3.1931
C3 1.4895 2.3771 1.4926 2.3272 2.9770 1.0978 3.1931 1.0959
O4 2.3703 2.3272 1.4926 1.5710 2.6912 2.1401 3.2699 2.0825
O5 2.3703 1.4926 2.3272 1.5710 2.1401 2.6912 2.0825 3.2699
H6 2.1229 1.0978 2.9770 2.6912 2.1401 3.8048 1.8505 3.5276
H7 2.1229 2.9770 1.0978 2.1401 2.6912 3.8048 3.5276 1.8505
H8 2.1312 1.0959 3.1931 3.2699 2.0825 1.8505 3.5276 4.0949
H9 2.1312 3.1931 1.0959 2.0825 3.2699 3.5276 1.8505 4.0949
Maximum atom distance is 4.0949Å between atoms H8 and H9.
picture of trioxolane124
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 O4 73.095 O1 C3 O5 73.095
C2 O1 C3 105.875 C2 O4 O5 39.330
C3 O5 O4 39.330
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 109.340 O1 C2 H8 110.113
O1 C3 H7 109.340 O1 C3 H9 110.113
O4 C2 H6 96.990 O4 C2 H8 143.032
O5 C3 H7 96.990 O5 C3 H9 143.032
H6 C2 H8 115.035 H7 C3 H9 115.035

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