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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

MP2/6-31G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.1930   1.1758 0.2017 0.0000
C2 0.0000 1.1205 0.3195   0.1255 1.1584 0.0000
C3 0.0000 -1.1205 0.3195   0.5044 -1.0503 0.0000
O4 -0.3940 -0.6245 -0.9481   -0.8288 -0.7758 -0.3940
O5 0.3940 0.6245 -0.9481   -1.0400 0.4552 0.3940
H6 -0.9988 1.5606 0.2762   0.0083 1.5848 -0.9988
H7 0.9988 -1.5606 0.2762   0.5361 -1.4914 0.9988
H8 0.7565 1.8439 0.6191   0.2984 1.9220 0.7565
H9 -0.7565 -1.8439 0.6191   0.9220 -1.7127 -0.7565
Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 H6 H7 H8 H9
O1 1.4207 1.4207 2.2648 2.2648 2.0673 2.0673 2.0740 2.0740
C2 1.4207 2.2410 2.1925 1.4171 1.0923 2.8614 1.0887 3.0741
C3 1.4207 2.2410 1.4171 2.1925 2.8614 1.0923 3.0741 1.0887
O4 2.2648 2.1925 1.4171 1.4769 2.5767 2.0773 3.1421 2.0185
O5 2.2648 1.4171 2.1925 1.4769 2.0773 2.5767 2.0185 3.1421
H6 2.0673 1.0923 2.8614 2.5767 2.0773 3.7057 1.8108 3.4303
H7 2.0673 2.8614 1.0923 2.0773 2.5767 3.7057 3.4303 1.8108
H8 2.0740 1.0887 3.0741 3.1421 2.0185 1.8108 3.4303 3.9861
H9 2.0740 3.0741 1.0887 2.0185 3.1421 3.4303 1.8108 3.9861
Maximum atom distance is 3.9861Å 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 74.200 O1 C3 O5 74.200
C2 O1 C3 104.126 C2 O4 O5 39.735
C3 O5 O4 39.735
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 110.008 O1 C2 H8 110.785
O1 C3 H7 110.008 O1 C3 H9 110.785
O4 C2 H6 97.663 O4 C2 H8 144.368
O5 C3 H7 97.663 O5 C3 H9 144.368
H6 C2 H8 112.248 H7 C3 H9 112.248

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