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Geometry for C3H6O2 (1,3-Dioxolane)

1910171554

mPW1PW91/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.5008 1.4343 -0.5147   1.7328 -1.1417 0.5184
H2 -1.0018 1.1539 1.1726   1.3667 -0.6934 -1.1667
C3 -0.8463 0.8455 0.1291   1.0181 -0.6288 -0.1263
H4 -1.5391 -0.9425 -0.9547   -0.5777 -1.7284 0.9206
H5 -1.5584 -1.1162 0.8157   -0.7204 -1.7591 -0.8524
C6 -1.0193 -0.6747 -0.0299   -0.4243 -1.1468 0.0066
O7 0.4905 1.0656 -0.2640   0.9220 0.7166 0.2868
O8 0.3066 -1.1691 -0.0959   -1.2093 0.0301 0.0814
H9 2.0777 -0.1982 -0.4203   -0.6729 1.9707 0.4429
H10 1.3927 -0.0244 1.2369   -0.3266 1.3696 -1.2198
C11 1.1578 -0.0839 0.1582   -0.3442 1.1104 -0.1450
Atom - Atom Distances (Å)
  H1 H2 C3 H4 H5 C6 O7 O8 H9 H10 C11
H1 1.7817 1.0906 2.4175 2.8772 2.2170 2.0407 3.1968 3.9344 3.6836 3.1346
H2 1.7817 1.0992 3.0347 2.3644 2.1887 2.0733 2.9525 3.7214 2.6695 2.6879
C3 1.0906 1.0992 2.2027 2.1970 1.5383 1.4107 2.3321 3.1529 2.6453 2.2093
H4 2.4175 3.0347 2.2027 1.7790 1.0942 2.9375 2.0483 3.7311 3.7738 3.0412
H5 2.8772 2.3644 2.1970 1.7790 1.0957 3.1818 2.0766 3.9486 3.1747 2.9792
C6 2.2170 2.1887 1.5383 1.0942 1.0957 2.3159 1.4166 3.1577 2.8010 2.2637
O7 2.0407 2.0733 1.4107 2.9375 3.1818 2.3159 2.2485 2.0349 2.0628 1.3946
O8 3.1968 2.9525 2.3321 2.0483 2.0766 1.4166 2.2485 2.0456 2.0656 1.4024
H9 3.9344 3.7214 3.1529 3.7311 3.9486 3.1577 2.0349 2.0456 1.8016 1.0926
H10 3.6836 2.6695 2.6453 3.7738 3.1747 2.8010 2.0628 2.0656 1.8016 1.1057
C11 3.1346 2.6879 2.2093 3.0412 2.9792 2.2637 1.3946 1.4024 1.0926 1.1057
Maximum atom distance is 3.9486Å between atoms H5 and H9.
picture of 1,3-Dioxolane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 C2 35.943 C1 O5 C3 19.523
C2 C3 O5 84.720 C3 C2 O4 33.461
O4 C1 O5 38.029
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H9 112.920 C2 C3 H10 79.303
C3 C2 H8 46.267 C3 C2 H11 53.050
O4 C1 H6 26.866 O4 C1 H7 81.962
O4 C2 H8 39.982 O4 C2 H11 63.869
O5 C1 H6 19.938 O5 C1 H7 78.614
O5 C3 H9 93.408 O5 C3 H10 81.362
H6 C1 H7 65.751 H8 C2 H11 28.297
H9 C3 H10 34.828

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