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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

MP2=FULL/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 1.1919   1.1747 0.2017 0.0000
C2 0.0000 1.1191 0.3191   0.1250 1.1570 0.0000
C3 0.0000 -1.1191 0.3191   0.5039 -1.0490 0.0000
O4 -0.3944 -0.6241 -0.9469   -0.8276 -0.7754 -0.3944
O5 0.3944 0.6241 -0.9469   -1.0389 0.4548 0.3944
H6 -0.9983 1.5576 0.2751   0.0075 1.5817 -0.9983
H7 0.9983 -1.5576 0.2751   0.5348 -1.4886 0.9983
H8 0.7548 1.8428 0.6182   0.2974 1.9209 0.7548
H9 -0.7548 -1.8428 0.6182   0.9212 -1.7116 -0.7548
Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 H6 H7 H8 H9
O1 1.4192 1.4192 2.2627 2.2627 2.0647 2.0647 2.0724 2.0724
C2 1.4192 2.2383 2.1903 1.4154 1.0912 2.8572 1.0876 3.0712
C3 1.4192 2.2383 1.4154 2.1903 2.8572 1.0912 3.0712 1.0876
O4 2.2627 2.1903 1.4154 1.4766 2.5726 2.0747 3.1395 2.0161
O5 2.2627 1.4154 2.1903 1.4766 2.0747 2.5726 2.0161 3.1395
H6 2.0647 1.0912 2.8572 2.5726 2.0747 3.7001 1.8089 3.4264
H7 2.0647 2.8572 1.0912 2.0747 2.5726 3.7001 3.4264 1.8089
H8 2.0724 1.0876 3.0712 3.1395 2.0161 1.8089 3.4264 3.9828
H9 2.0724 3.0712 1.0876 2.0161 3.1395 3.4264 1.8089 3.9828
Maximum atom distance is 3.9828Å 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 74.208 O1 C3 O5 74.208
C2 O1 C3 104.099 C2 O4 O5 39.734
C3 O5 O4 39.734
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 109.976 O1 C2 H8 110.827
O1 C3 H7 109.976 O1 C3 H9 110.827
O4 C2 H6 97.574 O4 C2 H8 144.442
O5 C3 H7 97.574 O5 C3 H9 144.442
H6 C2 H8 112.246 H7 C3 H9 112.246

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