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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

B3PW91/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.5480 -1.0494 0.0000   0.0000 -1.1494 -0.2837
O2 0.1360 -0.4868 1.1007   1.1007 -0.4407 0.2475
O3 0.1360 -0.4868 -1.1007   -1.1007 -0.4407 0.2475
C4 0.1360 0.8953 0.7763   0.7763 0.9020 -0.0801
C5 0.1360 0.8953 -0.7763   -0.7763 0.9020 -0.0801
H6 1.0396 1.3209 1.2136   1.2136 1.5297 0.6969
H7 1.0396 1.3209 -1.2136   -1.2136 1.5297 0.6969
H8 -0.7515 1.3991 1.1726   1.1726 1.1811 -1.0618
H9 -0.7515 1.3991 -1.1726   -1.1726 1.1811 -1.0618
Atom - Atom Distances (Å)
  O1 O2 O3 C4 C5 H6 H7 H8 H9
O1 1.4128 1.4128 2.2027 2.2027 3.1003 3.1003 2.7224 2.7224
O2 1.4128 2.2015 1.4196 2.3309 2.0241 3.0725 2.0856 3.0842
O3 1.4128 2.2015 2.3309 1.4196 3.0725 2.0241 3.0842 2.0856
C4 2.2027 1.4196 2.3309 1.5526 1.0904 2.2265 1.0948 2.1999
C5 2.2027 2.3309 1.4196 1.5526 2.2265 1.0904 2.1999 1.0948
H6 3.1003 2.0241 3.0725 1.0904 2.2265 2.4271 1.7934 2.9846
H7 3.1003 3.0725 2.0241 2.2265 1.0904 2.4271 2.9846 1.7934
H8 2.7224 2.0856 3.0842 1.0948 2.1999 1.7934 2.9846 2.3451
H9 2.7224 3.0842 2.0856 2.1999 1.0948 2.9846 1.7934 2.3451
Maximum atom distance is 3.1003Å 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 102.099 O1 O3 C5 102.099
O2 O1 O3 102.358 O2 C4 C5 103.212
O3 C5 C4 103.212
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C4 H6 106.763 O2 C4 H8 111.428
O3 C5 H7 106.763 O3 C5 H9 111.428
C4 C5 H7 113.642 C4 C5 H9 111.220
C5 C4 H6 113.642 C5 C4 H8 111.220
H6 C4 H8 110.303 H7 C5 H9 110.303

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