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Geometry for C3H6O2 (1,3-Dioxolane)

1910171554

B3PW91/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1879 -0.0669 0.0778   -0.3034 1.1512 -0.0662
C2 -0.8642 0.8119 0.1976   0.9716 -0.6807 -0.1942
C3 -1.0113 -0.6687 -0.1361   -0.4533 -1.1268 0.1150
O4 0.4538 1.0832 -0.2507   0.9664 0.6587 0.2722
O5 0.3031 -1.1736 0.0580   -1.2097 0.0618 -0.0729
H6 1.9815 -0.1900 -0.6689   -0.5933 1.8937 0.6869
H7 1.6288 0.0133 1.0863   -0.3004 1.6128 -1.0687
H8 -0.9583 0.9897 1.2809   1.1788 -0.7225 -1.2755
H9 -1.3276 -0.8144 -1.1789   -0.5460 -1.4799 1.1521
H10 -1.7016 -1.2021 0.5256   -0.8284 -1.9012 -0.5622
H11 -1.5526 1.4689 -0.3392   1.7466 -1.2302 0.3453
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 2.2356 2.2901 1.4034 1.4171 1.0965 1.1037 2.6777 2.9096 3.1367 3.1691
C2 2.2356 1.5248 1.4183 2.3074 3.1389 2.7645 1.1018 2.1805 2.2057 1.0926
C3 2.2901 1.5248 2.2866 1.4213 3.0773 2.9882 2.1819 1.0994 1.0950 2.2144
O4 1.4034 1.4183 2.2866 2.2827 2.0322 2.0768 2.0853 2.7632 3.2358 2.0450
O5 1.4171 2.3074 1.4213 2.2827 2.0767 2.0552 2.7868 2.0780 2.0587 3.2533
H6 1.0965 3.1389 3.0773 2.0322 2.0767 1.8018 3.7196 3.4058 4.0020 3.9180
H7 1.1037 2.7645 2.9882 2.0768 2.0552 1.8018 2.7721 3.8153 3.5893 3.7779
H8 2.6777 1.1018 2.1819 2.0853 2.7868 3.7196 2.7721 3.0727 2.4345 1.7909
H9 2.9096 2.1805 1.0994 2.7632 2.0780 3.4058 3.8153 3.0727 1.7877 2.4432
H10 3.1367 2.2057 1.0950 3.2358 2.0587 4.0020 3.5893 2.4345 1.7877 2.8115
H11 3.1691 1.0926 2.2144 2.0450 3.2533 3.9180 3.7779 1.7909 2.4432 2.8115
Maximum atom distance is 4.0020Å 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 104.800 C1 O5 C3 107.571
C2 C3 O5 103.052 C3 C2 O4 101.897
O4 C1 O5 108.063
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H9 111.346 C2 C3 H10 113.677
C3 C2 H8 111.323 C3 C2 H11 114.557
O4 C1 H6 108.137 O4 C1 H7 111.306
O4 C2 H8 111.056 O4 C2 H11 108.373
O5 C1 H6 110.773 O5 C1 H7 108.596
O5 C3 H9 110.395 O5 C3 H10 109.110
H6 C1 H7 109.958 H8 C2 H11 109.402
H9 C3 H10 109.105

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