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Geometry for C3H6O2 (1,3-Dioxolane) 1A C2

1910171554
InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2 INChIKey=WNXJIVFYUVYPPR-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)
C1 0.0000 0.0000 1.2042   1.1952 -0.1468 0.0000
C2 -0.3190 0.6867 -0.9428   -0.9747 -0.2017 0.6867
C3 0.3190 -0.6867 -0.9428   -0.8969 0.4316 -0.6867
O4 0.0000 1.1506 0.3701   0.3674 -0.0451 1.1506
O5 0.0000 -1.1506 0.3701   0.3674 -0.0451 -1.1506
H6 0.8997 0.0447 1.8294   1.9254 0.6700 0.0447
H7 -0.8997 -0.0447 1.8294   1.7061 -1.1160 -0.0447
H8 -1.4053 0.6179 -1.0866   -1.2498 -1.2624 0.6179
H9 1.4053 -0.6179 -1.0866   -0.9071 1.5273 -0.6179
H10 -0.1069 -1.3911 -1.6593   -1.6600 0.0962 -1.3911
H11 0.1069 1.3911 -1.6593   -1.6339 0.3084 1.3911
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 2.2766 2.2766 1.4211 1.4211 1.0965 1.0965 2.7576 2.7576 3.1853 3.1853
C2 2.2766 1.5144 1.4286 2.2806 3.0956 2.9253 1.0979 2.1670 2.2081 1.0913
C3 2.2766 1.5144 2.2806 1.4286 2.9253 3.0956 2.1670 1.0979 1.0913 2.2081
O4 1.4211 1.4286 2.2806 2.3012 2.0401 2.0899 2.0930 2.6878 3.2543 2.0464
O5 1.4211 2.2806 1.4286 2.3012 2.0899 2.0401 2.6878 2.0930 2.0464 3.2543
H6 1.0965 3.0956 2.9253 2.0401 2.0899 1.8016 3.7609 3.0327 3.9046 3.8226
H7 1.0965 2.9253 3.0956 2.0899 2.0401 1.8016 3.0327 3.7609 3.8226 3.9046
H8 2.7576 1.0979 2.1670 2.0930 2.6878 3.7609 3.0327 3.0703 2.4597 1.7925
H9 2.7576 2.1670 1.0979 2.6878 2.0930 3.0327 3.7609 3.0703 1.7925 2.4597
H10 3.1853 2.2081 1.0913 3.2543 2.0464 3.9046 3.8226 2.4597 1.7925 2.7905
H11 3.1853 1.0913 2.2081 2.0464 3.2543 3.8226 3.9046 1.7925 2.4597 2.7905
Maximum atom distance is 3.9046Å between atoms H6 and H10.
picture of 1,3-Dioxolane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 C2 106.052 C1 O5 C3 106.052
C2 C3 O5 101.560 C3 C2 O4 101.560
O4 C1 O5 108.123
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H9 111.102 C2 C3 H10 114.894
C3 C2 H8 111.102 C3 C2 H11 114.894
O4 C1 H6 107.557 O4 C1 H7 111.570
O4 C2 H8 111.200 O4 C2 H11 107.856
O5 C1 H6 111.570 O5 C1 H7 107.557
O5 C3 H9 111.200 O5 C3 H10 107.856
H6 C1 H7 110.476 H8 C2 H11 109.919
H9 C3 H10 109.919

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