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

B3LYP/CEP-121G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1819 -0.0448 0.1641   -0.3119 1.1440 -0.1407
C2 -0.8927 0.8263 0.1033   1.0100 -0.6775 -0.1063
C3 -1.0008 -0.7272 -0.0033   -0.4788 -1.1403 -0.0306
O4 0.4678 1.1019 -0.2713   0.9619 0.7005 0.3011
O5 0.3657 -1.1721 -0.1403   -1.2264 0.0846 0.1262
H6 2.1224 -0.1165 -0.3922   -0.6044 2.0295 0.4333
H7 1.3729 0.0098 1.2546   -0.2881 1.3687 -1.2258
H8 -1.0832 1.1711 1.1327   1.4028 -0.7592 -1.1328
H9 -1.5545 -1.0579 -0.8900   -0.6857 -1.7761 0.8384
H10 -1.4606 -1.1673 0.8936   -0.7901 -1.6668 -0.9446
H11 -1.5513 1.3648 -0.5854   1.6757 -1.2120 0.5785
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 2.2509 2.2930 1.4193 1.4247 1.0951 1.1084 2.7472 3.1025 2.9623 3.1653
C2 2.2509 1.5609 1.4378 2.3741 3.1977 2.6693 1.1021 2.2304 2.2184 1.0945
C3 2.2930 1.5609 2.3610 1.4436 3.2060 2.7856 2.2137 1.0965 1.0998 2.2401
O4 1.4193 1.4378 2.3610 2.2801 2.0583 2.0833 2.0932 3.0228 3.1977 2.0602
O5 1.4247 2.3741 1.4436 2.2801 2.0649 2.0874 3.0349 2.0645 2.0987 3.2107
H6 1.0951 3.1977 3.2060 2.0583 2.0649 1.8137 3.7761 3.8280 3.9491 3.9658
H7 1.1084 2.6693 2.7856 2.0833 2.0874 1.8137 2.7195 3.7827 3.0895 3.7111
H8 2.7472 1.1021 2.2137 2.0932 3.0349 3.7761 2.7195 3.0466 2.3807 1.7912
H9 3.1025 2.2304 1.0965 3.0228 2.0645 3.8280 3.7827 3.0466 1.7895 2.4417
H10 2.9623 2.2184 1.0998 3.1977 2.0987 3.9491 3.0895 2.3807 1.7895 2.9338
H11 3.1653 1.0945 2.2401 2.0602 3.2107 3.9658 3.7111 1.7912 2.4417 2.9338
Maximum atom distance is 3.9658Å between atoms H6 and H11.
picture of 1,3-Dioxolane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 C2 103.961 C1 O5 C3 106.148
C2 C3 O5 104.342 C3 C2 O4 103.797
O4 C1 O5 106.586
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H9 112.976 C2 C3 H10 111.811
C3 C2 H8 111.297 C3 C2 H11 113.893
O4 C1 H6 109.218 O4 C1 H7 110.413
O4 C2 H8 110.299 O4 C2 H11 108.125
O5 C1 H6 109.367 O5 C1 H7 110.360
O5 C3 H9 107.955 O5 C3 H10 110.480
H6 C1 H7 110.797 H8 C2 H11 109.253
H9 C3 H10 109.127

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