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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

wB97X-D/TZVP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 1.1786   1.1672 0.1639 0.0000
C2 0.0000 1.1154 0.3217   0.3186 0.0447 1.1154
C3 0.0000 -1.1154 0.3217   0.3186 0.0447 -1.1154
O4 0.3556 0.6148 -0.9446   -0.9848 0.2208 0.6148
O5 -0.3556 -0.6148 -0.9446   -0.8860 -0.4835 -0.6148
H6 0.7683 1.8338 0.6093   0.4966 0.8456 1.8338
H7 -0.7683 -1.8338 0.6093   0.7103 -0.6762 -1.8338
H8 -0.9957 1.5740 0.3024   0.4379 -0.9439 1.5740
H9 0.9957 -1.5740 0.3024   0.1610 1.0280 -1.5740
Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 H6 H7 H8 H9
O1 1.4066 1.4066 2.2389 2.2389 2.0681 2.0681 2.0583 2.0583
C2 1.4066 2.2309 1.4073 2.1734 1.0904 3.0612 1.0964 2.8679
C3 1.4066 2.2309 2.1734 1.4073 3.0612 1.0904 2.8679 1.0964
O4 2.2389 1.4073 2.1734 1.4204 2.0177 3.1102 2.0738 2.5991
O5 2.2389 2.1734 1.4073 1.4204 3.1102 2.0177 2.5991 2.0738
H6 2.0681 1.0904 3.0612 2.0177 3.1102 3.9764 1.8093 3.4291
H7 2.0681 3.0612 1.0904 3.1102 2.0177 3.9764 3.4291 1.8093
H8 2.0583 1.0964 2.8679 2.0738 2.5991 1.8093 3.4291 3.7250
H9 2.0583 2.8679 1.0964 2.5991 2.0738 3.4291 1.8093 3.7250
Maximum atom distance is 3.9764Å between atoms H6 and H7.
picture of trioxolane124
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 O4 105.430 O1 C3 O5 105.430
C2 O1 C3 104.933 C2 O4 O5 100.454
C3 O5 O4 100.454
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 111.204 O1 C2 H8 110.026
O1 C3 H7 111.204 O1 C3 H9 110.026
O4 C2 H6 107.076 O4 C2 H8 111.246
O5 C3 H7 107.076 O5 C3 H9 111.246
H6 C2 H8 111.655 H7 C3 H9 111.655

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