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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

B3LYPultrafine/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.5416 -1.0666 0.0000   0.2399 -1.0393 -0.5416
O2 0.1345 -0.4866 1.1070   1.1880 -0.2251 0.1345
O3 0.1345 -0.4866 -1.1070   -0.9692 -0.7231 0.1345
C4 0.1345 0.9035 0.7792   0.5560 1.0556 0.1345
C5 0.1345 0.9035 -0.7792   -0.9625 0.7051 0.1345
H6 1.0422 1.3319 1.2193   0.8885 1.5720 1.0422
H7 1.0422 1.3319 -1.2193   -1.4877 1.0235 1.0422
H8 -0.7585 1.4061 1.1793   0.8327 1.6353 -0.7585
H9 -0.7585 1.4061 -1.1793   -1.4653 1.1048 -0.7585
Atom - Atom Distances (Å)
  O1 O2 O3 C4 C5 H6 H7 H8 H9
O1 1.4209 1.4209 2.2239 2.2239 3.1222 3.1222 2.7481 2.7481
O2 1.4209 2.2139 1.4282 2.3431 2.0355 3.0891 2.0940 3.0994
O3 1.4209 2.2139 2.3431 1.4282 3.0891 2.0355 3.0994 2.0940
C4 2.2239 1.4282 2.3431 1.5584 1.0960 2.2364 1.1000 2.2103
C5 2.2239 2.3431 1.4282 1.5584 2.2364 1.0960 2.2103 1.1000
H6 3.1222 2.0355 3.0891 1.0960 2.2364 2.4387 1.8027 3.0002
H7 3.1222 3.0891 2.0355 2.2364 1.0960 2.4387 3.0002 1.8027
H8 2.7481 2.0940 3.0994 1.1000 2.2103 1.8027 3.0002 2.3585
H9 2.7481 3.0994 2.0940 2.2103 1.1000 3.0002 1.8027 2.3585
Maximum atom distance is 3.1222Å 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 102.624 O1 O3 C5 102.624
O2 O1 O3 102.348 O2 C4 C5 103.267
O3 C5 C4 103.267
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C4 H6 106.754 O2 C4 H8 111.177
O3 C5 H7 106.754 O3 C5 H9 111.177
C4 C5 H7 113.676 C4 C5 H9 111.326
C5 C4 H6 113.676 C5 C4 H8 111.326
H6 C4 H8 110.348 H7 C5 H9 110.348

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