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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

MP2/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -0.5410 -1.1188 0.0000   0.2495 -1.0906 -0.5410
O2 0.1348 -0.4914 1.1387   1.2196 -0.2251 0.1348
O3 0.1348 -0.4914 -1.1387   -1.0004 -0.7330 0.1348
C4 0.1348 0.9342 0.7956   0.5671 1.0881 0.1348
C5 0.1348 0.9342 -0.7956   -0.9839 0.7332 0.1348
H6 1.0391 1.3694 1.2399   0.9032 1.6115 1.0391
H7 1.0391 1.3694 -1.2399   -1.5141 1.0584 1.0391
H8 -0.7624 1.4320 1.1962   0.8466 1.6627 -0.7624
H9 -0.7624 1.4320 -1.1962   -1.4854 1.1291 -0.7624
Atom - Atom Distances (Å)
  O1 O2 O3 C4 C5 H6 H7 H8 H9
O1 1.4652 1.4652 2.3031 2.3031 3.1977 3.1977 2.8260 2.8260
O2 1.4652 2.2773 1.4663 2.4028 2.0714 3.1524 2.1231 3.1553
O3 1.4652 2.2773 2.4028 1.4663 3.1524 2.0714 3.1553 2.1231
C4 2.3031 1.4663 2.4028 1.5911 1.0975 2.2694 1.1015 2.2405
C5 2.3031 2.4028 1.4663 1.5911 2.2694 1.0975 2.2405 1.1015
H6 3.1977 2.0714 3.1524 1.0975 2.2694 2.4798 1.8031 3.0305
H7 3.1977 3.1524 2.0714 2.2694 1.0975 2.4798 3.0305 1.8031
H8 2.8260 2.1231 3.1553 1.1015 2.2405 1.8031 3.0305 2.3923
H9 2.8260 3.1553 2.1231 2.2405 1.1015 3.0305 1.8031 2.3923
Maximum atom distance is 3.1977Å 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 103.558 O1 O3 C5 103.558
O2 O1 O3 101.996 O2 C4 C5 103.532
O3 C5 C4 103.532
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C4 H6 106.907 O2 C4 H8 110.748
O3 C5 H7 106.907 O3 C5 H9 110.748
C4 C5 H7 113.882 C4 C5 H9 111.328
C5 C4 H6 113.882 C5 C4 H8 111.328
H6 C4 H8 110.162 H7 C5 H9 110.162

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