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Geometry for C3H6O2 (1,3-Dioxolane)

1910171554

PBEPBE/6-311G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.4856 1.4644 -0.5328   1.6861 -1.2235 0.5435
H2 -0.9889 1.1900 1.1733   1.3554 -0.7628 -1.1626
C3 -0.8423 0.8640 0.1246   0.9951 -0.6837 -0.1180
H4 -1.5852 -0.9476 -0.9301   -0.6799 -1.7313 0.9034
H5 -1.5552 -1.0970 0.8591   -0.8078 -1.7088 -0.8875
C6 -1.0373 -0.6668 -0.0167   -0.4828 -1.1348 -0.0014
O7 0.5148 1.0714 -0.2767   0.9656 0.6848 0.2969
O8 0.2981 -1.1877 -0.1246   -1.2225 0.0929 0.1089
H9 2.1048 -0.2234 -0.3644   -0.5794 2.0335 0.3771
H10 1.3373 -0.0420 1.2788   -0.2490 1.3241 -1.2690
C11 1.1579 -0.0997 0.1799   -0.2907 1.1264 -0.1725
Atom - Atom Distances (Å)
  H1 H2 C3 H4 H5 C6 O7 O8 H9 H10 C11
H1 1.7979 1.0984 2.4465 2.9160 2.2381 2.0547 3.2221 3.9709 3.6770 3.1532
H2 1.7979 1.1079 3.0576 2.3770 2.2059 2.0923 2.9991 3.7328 2.6345 2.6943
C3 1.0984 1.1079 2.2240 2.2121 1.5496 1.4303 2.3606 3.1792 2.6275 2.2210
H4 2.4465 3.0576 2.2240 1.7956 1.1015 2.9855 2.0623 3.8027 3.7736 3.0782
H5 2.9160 2.3770 2.2121 1.7956 1.1047 3.2058 2.1002 3.9568 3.1074 2.9693
C6 2.2381 2.2059 1.5496 1.1015 1.1047 2.3448 1.4375 3.1923 2.7763 2.2758
O7 2.0547 2.0923 1.4303 2.9855 3.2058 2.3448 2.2746 2.0524 2.0823 1.4120
O8 3.2221 2.9991 2.3606 2.0623 2.1002 1.4375 2.2746 2.0619 2.0886 1.4197
H9 3.9709 3.7328 3.1792 3.8027 3.9568 3.1923 2.0524 2.0619 1.8227 1.0992
H10 3.6770 2.6345 2.6275 3.7736 3.1074 2.7763 2.0823 2.0886 1.8227 1.1150
C11 3.1532 2.6943 2.2210 3.0782 2.9693 2.2758 1.4120 1.4197 1.0992 1.1150
Maximum atom distance is 3.9709Å between atoms H1 and H9.
picture of 1,3-Dioxolane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 C2 36.013 C1 O5 C3 19.111
C2 C3 O5 84.486 C3 C2 O4 33.797
O4 C1 O5 37.864
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H9 111.649 C2 C3 H10 78.197
C3 C2 H8 45.598 C3 C2 H11 53.466
O4 C1 H6 26.725 O4 C1 H7 82.606
O4 C2 H8 39.801 O4 C2 H11 64.348
O5 C1 H6 19.658 O5 C1 H7 78.214
O5 C3 H9 92.671 O5 C3 H10 79.385
H6 C1 H7 66.055 H8 C2 H11 28.234
H9 C3 H10 34.979

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