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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C3H6O2 (1,3-Dioxolane)
1A C2
1910171554
InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2 INChIKey=WNXJIVFYUVYPPR-UHFFFAOYSA-N
MP2=FULL/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2042 |
|
1.1952 |
-0.1468 |
0.0000 |
| C2 |
-0.3190 |
0.6867 |
-0.9428 |
|
-0.9747 |
-0.2017 |
0.6867 |
| C3 |
0.3190 |
-0.6867 |
-0.9428 |
|
-0.8969 |
0.4316 |
-0.6867 |
| O4 |
0.0000 |
1.1506 |
0.3701 |
|
0.3674 |
-0.0451 |
1.1506 |
| O5 |
0.0000 |
-1.1506 |
0.3701 |
|
0.3674 |
-0.0451 |
-1.1506 |
| H6 |
0.8997 |
0.0447 |
1.8294 |
|
1.9254 |
0.6700 |
0.0447 |
| H7 |
-0.8997 |
-0.0447 |
1.8294 |
|
1.7061 |
-1.1160 |
-0.0447 |
| H8 |
-1.4053 |
0.6179 |
-1.0866 |
|
-1.2498 |
-1.2624 |
0.6179 |
| H9 |
1.4053 |
-0.6179 |
-1.0866 |
|
-0.9071 |
1.5273 |
-0.6179 |
| H10 |
-0.1069 |
-1.3911 |
-1.6593 |
|
-1.6600 |
0.0962 |
-1.3911 |
| H11 |
0.1069 |
1.3911 |
-1.6593 |
|
-1.6339 |
0.3084 |
1.3911 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
| 2.2766 |
2.2766 |
1.4211 |
1.4211 |
1.0965 |
1.0965 |
2.7576 |
2.7576 |
3.1853 |
3.1853 |
| C2 |
2.2766 |
|
1.5144 |
1.4286 |
2.2806 |
3.0956 |
2.9253 |
1.0979 |
2.1670 |
2.2081 |
1.0913 |
| C3 |
2.2766 |
1.5144 |
| 2.2806 |
1.4286 |
2.9253 |
3.0956 |
2.1670 |
1.0979 |
1.0913 |
2.2081 |
| O4 |
1.4211 |
1.4286 |
2.2806 |
| 2.3012 |
2.0401 |
2.0899 |
2.0930 |
2.6878 |
3.2543 |
2.0464 |
| O5 |
1.4211 |
2.2806 |
1.4286 |
2.3012 |
| 2.0899 |
2.0401 |
2.6878 |
2.0930 |
2.0464 |
3.2543 |
| H6 |
1.0965 |
3.0956 |
2.9253 |
2.0401 |
2.0899 |
| 1.8016 |
3.7609 |
3.0327 |
3.9046 |
3.8226 |
| H7 |
1.0965 |
2.9253 |
3.0956 |
2.0899 |
2.0401 |
1.8016 |
| 3.0327 |
3.7609 |
3.8226 |
3.9046 |
| H8 |
2.7576 |
1.0979 |
2.1670 |
2.0930 |
2.6878 |
3.7609 |
3.0327 |
| 3.0703 |
2.4597 |
1.7925 |
| H9 |
2.7576 |
2.1670 |
1.0979 |
2.6878 |
2.0930 |
3.0327 |
3.7609 |
3.0703 |
| 1.7925 |
2.4597 |
| H10 |
3.1853 |
2.2081 |
1.0913 |
3.2543 |
2.0464 |
3.9046 |
3.8226 |
2.4597 |
1.7925 |
| 2.7905 |
| H11 |
3.1853 |
1.0913 |
2.2081 |
2.0464 |
3.2543 |
3.8226 |
3.9046 |
1.7925 |
2.4597 |
2.7905 |
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Maximum atom distance is 3.9046Å
between atoms H6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
106.052 |
|
C1 |
O5 |
C3 |
106.052 |
|
C2 |
C3 |
O5 |
101.560 |
|
C3 |
C2 |
O4 |
101.560 |
|
O4 |
C1 |
O5 |
108.123 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H9 |
111.102 |
|
C2 |
C3 |
H10 |
114.894 |
|
C3 |
C2 |
H8 |
111.102 |
|
C3 |
C2 |
H11 |
114.894 |
|
O4 |
C1 |
H6 |
107.557 |
|
O4 |
C1 |
H7 |
111.570 |
|
O4 |
C2 |
H8 |
111.200 |
|
O4 |
C2 |
H11 |
107.856 |
|
O5 |
C1 |
H6 |
111.570 |
|
O5 |
C1 |
H7 |
107.557 |
|
O5 |
C3 |
H9 |
111.200 |
|
O5 |
C3 |
H10 |
107.856 |
|
H6 |
C1 |
H7 |
110.476 |
|
H8 |
C2 |
H11 |
109.919 |
|
H9 |
C3 |
H10 |
109.919 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.