|
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.
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.