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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 C2H4O3 (1,2,3-trioxolane)
1A' CS
1910171554
InChI=1S/C2H4O3/c1-2-4-5-3-1/h1-2H2 INChIKey=MAAKQSASDHJHIR-UHFFFAOYSA-N
MP2/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.5410 |
-1.1188 |
0.0000 |
|
0.2495 |
-1.0906 |
-0.5410 |
| O2 |
0.1348 |
-0.4914 |
1.1387 |
|
1.2196 |
-0.2251 |
0.1348 |
| O3 |
0.1348 |
-0.4914 |
-1.1387 |
|
-1.0004 |
-0.7330 |
0.1348 |
| C4 |
0.1348 |
0.9342 |
0.7956 |
|
0.5671 |
1.0881 |
0.1348 |
| C5 |
0.1348 |
0.9342 |
-0.7956 |
|
-0.9839 |
0.7332 |
0.1348 |
| H6 |
1.0391 |
1.3694 |
1.2399 |
|
0.9032 |
1.6115 |
1.0391 |
| H7 |
1.0391 |
1.3694 |
-1.2399 |
|
-1.5141 |
1.0584 |
1.0391 |
| H8 |
-0.7624 |
1.4320 |
1.1962 |
|
0.8466 |
1.6627 |
-0.7624 |
| H9 |
-0.7624 |
1.4320 |
-1.1962 |
|
-1.4854 |
1.1291 |
-0.7624 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| O1 |
|
1.4652 |
1.4652 |
2.3031 |
2.3031 |
3.1977 |
3.1977 |
2.8260 |
2.8260 |
| O2 |
1.4652 |
| 2.2773 |
1.4663 |
2.4028 |
2.0714 |
3.1524 |
2.1231 |
3.1553 |
| O3 |
1.4652 |
2.2773 |
| 2.4028 |
1.4663 |
3.1524 |
2.0714 |
3.1553 |
2.1231 |
| C4 |
2.3031 |
1.4663 |
2.4028 |
|
1.5911 |
1.0975 |
2.2694 |
1.1015 |
2.2405 |
| C5 |
2.3031 |
2.4028 |
1.4663 |
1.5911 |
| 2.2694 |
1.0975 |
2.2405 |
1.1015 |
| H6 |
3.1977 |
2.0714 |
3.1524 |
1.0975 |
2.2694 |
| 2.4798 |
1.8031 |
3.0305 |
| H7 |
3.1977 |
3.1524 |
2.0714 |
2.2694 |
1.0975 |
2.4798 |
| 3.0305 |
1.8031 |
| H8 |
2.8260 |
2.1231 |
3.1553 |
1.1015 |
2.2405 |
1.8031 |
3.0305 |
| 2.3923 |
| H9 |
2.8260 |
3.1553 |
2.1231 |
2.2405 |
1.1015 |
3.0305 |
1.8031 |
2.3923 |
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Maximum atom distance is 3.1977Å
between atoms O1 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
O2 |
C4 |
103.558 |
|
O1 |
O3 |
C5 |
103.558 |
|
O2 |
O1 |
O3 |
101.996 |
|
O2 |
C4 |
C5 |
103.532 |
|
O3 |
C5 |
C4 |
103.532 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C4 |
H6 |
106.907 |
|
O2 |
C4 |
H8 |
110.748 |
|
O3 |
C5 |
H7 |
106.907 |
|
O3 |
C5 |
H9 |
110.748 |
|
C4 |
C5 |
H7 |
113.882 |
|
C4 |
C5 |
H9 |
111.328 |
|
C5 |
C4 |
H6 |
113.882 |
|
C5 |
C4 |
H8 |
111.328 |
|
H6 |
C4 |
H8 |
110.162 |
|
H7 |
C5 |
H9 |
110.162 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.