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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

CID/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.1739   1.1597 0.1825 0.0000
C2 0.0000 1.1158 0.3202   0.3163 0.0498 1.1158
C3 0.0000 -1.1158 0.3202   0.3163 0.0498 -1.1158
O4 -0.3638 -0.6128 -0.9399   -0.8719 -0.5055 -0.6128
O5 0.3638 0.6128 -0.9399   -0.9851 0.2133 0.6128
H6 -0.9917 1.5639 0.2881   0.4388 -0.9349 1.5639
H7 0.9917 -1.5639 0.2881   0.1304 1.0245 -1.5639
H8 0.7595 1.8326 0.6146   0.4890 0.8458 1.8326
H9 -0.7595 -1.8326 0.6146   0.7252 -0.6548 -1.8326
Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 H6 H7 H8 H9
O1 1.4050 1.4050 2.2308 2.2308 2.0528 2.0528 2.0611 2.0611
C2 1.4050 2.2317 2.1699 1.4047 1.0887 2.8576 1.0851 3.0589
C3 1.4050 2.2317 1.4047 2.1699 2.8576 1.0887 3.0589 1.0851
O4 2.2308 2.1699 1.4047 1.4253 2.5769 2.0616 3.1078 2.0152
O5 2.2308 1.4047 2.1699 1.4253 2.0616 2.5769 2.0152 3.1078
H6 2.0528 1.0887 2.8576 2.5769 2.0616 3.7038 1.8016 3.4201
H7 2.0528 2.8576 1.0887 2.0616 2.5769 3.7038 3.4201 1.8016
H8 2.0611 1.0851 3.0589 3.1078 2.0152 1.8016 3.4201 3.9676
H9 2.0611 3.0589 1.0851 2.0152 3.1078 3.4201 1.8016 3.9676
Maximum atom distance is 3.9676Å 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 73.751 O1 C3 O5 73.751
C2 O1 C3 105.158 C2 O4 O5 39.591
C3 O5 O4 39.591
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 110.167 O1 C2 H8 111.084
O1 C3 H7 110.167 O1 C3 H9 111.084
O4 C2 H6 99.094 O4 C2 H8 143.245
O5 C3 H7 99.094 O5 C3 H9 143.245
H6 C2 H8 111.947 H7 C3 H9 111.947

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