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Geometry for C2H4O3 (1,2,3-trioxolane) 1A' CS

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

mPW1PW91/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.5477 -1.0476 0.0000   0.2347 -1.0210 -0.5477
O2 0.1358 -0.4874 1.0951   1.1764 -0.2297 0.1358
O3 0.1358 -0.4874 -1.0951   -0.9580 -0.7204 0.1358
C4 0.1358 0.8953 0.7742   0.5539 1.0460 0.1358
C5 0.1358 0.8953 -0.7742   -0.9551 0.6991 0.1358
H6 1.0444 1.3207 1.2124   0.8856 1.5588 1.0444
H7 1.0444 1.3207 -1.2124   -1.4775 1.0155 1.0444
H8 -0.7552 1.3974 1.1754   0.8324 1.6253 -0.7552
H9 -0.7552 1.3974 -1.1754   -1.4587 1.0985 -0.7552
Atom - Atom Distances (Å)
  O1 O2 O3 C4 C5 H6 H7 H8 H9
O1 1.4072 1.4072 2.2004 2.2004 3.1006 3.1006 2.7208 2.7208
O2 1.4072 2.1901 1.4195 2.3251 2.0270 3.0691 2.0864 3.0825
O3 1.4072 2.1901 2.3251 1.4195 3.0691 2.0270 3.0825 2.0864
C4 2.2004 1.4195 2.3251 1.5484 1.0947 2.2256 1.0986 2.2016
C5 2.2004 2.3251 1.4195 1.5484 2.2256 1.0947 2.2016 1.0986
H6 3.1006 2.0270 3.0691 1.0947 2.2256 2.4248 1.8016 2.9910
H7 3.1006 3.0691 2.0270 2.2256 1.0947 2.4248 2.9910 1.8016
H8 2.7208 2.0864 3.0825 1.0986 2.2016 1.8016 2.9910 2.3509
H9 2.7208 3.0825 2.0864 2.2016 1.0986 2.9910 1.8016 2.3509
Maximum atom distance is 3.1006Å between atoms O1 and H6.
picture of 1,2,3-trioxolane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 O2 C4 102.233 O1 O3 C5 102.233
O2 O1 O3 102.192 O2 C4 C5 103.063
O3 C5 C4 103.063
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C4 H6 106.742 O2 C4 H8 111.264
O3 C5 H7 106.742 O3 C5 H9 111.264
C4 C5 H7 113.594 C4 C5 H9 111.419
C5 C4 H6 113.594 C5 C4 H8 111.419
H6 C4 H8 110.448 H7 C5 H9 110.448

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