return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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 1.1881 -0.0670 0.0798   0.1958 -1.1753 0.0539
C2 -0.8635 0.8124 0.1973   0.6005 1.0163 0.2261
C3 -1.0121 -0.6682 -0.1344   -0.8736 0.8431 -0.1220
O4 0.4546 1.0826 -0.2525   1.1582 -0.1991 -0.2476
O5 0.3031 -1.1742 0.0549   -1.0789 -0.5553 0.0330
H6 1.9864 -0.1904 -0.6619   0.2574 -1.9636 -0.7060
H7 1.6243 0.0136 1.0908   0.3621 -1.6066 1.0565
H8 -0.9578 0.9907 1.2801   0.7447 1.1221 1.3129
H9 -1.3334 -0.8141 -1.1753   -1.0781 1.1487 -1.1577
H10 -1.7021 -1.1982 0.5299   -1.5481 1.3837 0.5496
H11 -1.5540 1.4675 -0.3384   1.0918 1.8463 -0.2862
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 2.2352 2.2909 1.4036 1.4177 1.0966 1.1040 2.6766 2.9140 3.1362 3.1699
C2 2.2352 1.5245 1.4187 2.3082 3.1410 2.7615 1.1014 2.1795 2.2037 1.0922
C3 2.2909 1.5245 2.2869 1.4218 3.0818 2.9860 2.1808 1.0991 1.0947 2.2128
O4 1.4036 1.4187 2.2869 2.2826 2.0334 2.0774 2.0861 2.7651 3.2350 2.0469
O5 1.4177 2.3082 1.4218 2.2826 2.0773 2.0565 2.7889 2.0788 2.0608 3.2530
H6 1.0966 3.1410 3.0818 2.0334 2.0773 1.8013 3.7195 3.4167 4.0051 3.9227
H7 1.1040 2.7615 2.9860 2.0774 2.0565 1.8013 2.7673 3.8168 3.5844 3.7760
H8 2.6766 1.1014 2.1808 2.0861 2.7889 3.7195 2.7673 3.0704 2.4307 1.7895
H9 2.9140 2.1795 1.0991 2.7651 2.0788 3.4167 3.8168 3.0704 1.7864 2.4403
H10 3.1362 2.2037 1.0947 3.2350 2.0608 4.0051 3.5844 2.4307 1.7864 2.8075
H11 3.1699 1.0922 2.2128 2.0469 3.2530 3.9227 3.7760 1.7895 2.4403 2.8075
Maximum atom distance is 4.0051Å 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 104.747 C1 O5 C3 107.569
C2 C3 O5 103.091 C3 C2 O4 101.918
O4 C1 O5 108.013
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H9 111.314 C2 C3 H10 113.556
C3 C2 H8 111.271 C3 C2 H11 114.471
O4 C1 H6 108.212 O4 C1 H7 111.318
O4 C2 H8 111.123 O4 C2 H11 108.519
O5 C1 H6 110.773 O5 C1 H7 108.643
O5 C3 H9 110.444 O5 C3 H10 109.263
H6 C1 H7 109.875 H8 C2 H11 109.326
H9 C3 H10 109.035

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