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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
B3LYPultrafine/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.5416 |
-1.0666 |
0.0000 |
|
0.2399 |
-1.0393 |
-0.5416 |
| O2 |
0.1345 |
-0.4866 |
1.1070 |
|
1.1880 |
-0.2251 |
0.1345 |
| O3 |
0.1345 |
-0.4866 |
-1.1070 |
|
-0.9692 |
-0.7231 |
0.1345 |
| C4 |
0.1345 |
0.9035 |
0.7792 |
|
0.5560 |
1.0556 |
0.1345 |
| C5 |
0.1345 |
0.9035 |
-0.7792 |
|
-0.9625 |
0.7051 |
0.1345 |
| H6 |
1.0422 |
1.3319 |
1.2193 |
|
0.8885 |
1.5720 |
1.0422 |
| H7 |
1.0422 |
1.3319 |
-1.2193 |
|
-1.4877 |
1.0235 |
1.0422 |
| H8 |
-0.7585 |
1.4061 |
1.1793 |
|
0.8327 |
1.6353 |
-0.7585 |
| H9 |
-0.7585 |
1.4061 |
-1.1793 |
|
-1.4653 |
1.1048 |
-0.7585 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
O3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| O1 |
|
1.4209 |
1.4209 |
2.2239 |
2.2239 |
3.1222 |
3.1222 |
2.7481 |
2.7481 |
| O2 |
1.4209 |
| 2.2139 |
1.4282 |
2.3431 |
2.0355 |
3.0891 |
2.0940 |
3.0994 |
| O3 |
1.4209 |
2.2139 |
| 2.3431 |
1.4282 |
3.0891 |
2.0355 |
3.0994 |
2.0940 |
| C4 |
2.2239 |
1.4282 |
2.3431 |
|
1.5584 |
1.0960 |
2.2364 |
1.1000 |
2.2103 |
| C5 |
2.2239 |
2.3431 |
1.4282 |
1.5584 |
| 2.2364 |
1.0960 |
2.2103 |
1.1000 |
| H6 |
3.1222 |
2.0355 |
3.0891 |
1.0960 |
2.2364 |
| 2.4387 |
1.8027 |
3.0002 |
| H7 |
3.1222 |
3.0891 |
2.0355 |
2.2364 |
1.0960 |
2.4387 |
| 3.0002 |
1.8027 |
| H8 |
2.7481 |
2.0940 |
3.0994 |
1.1000 |
2.2103 |
1.8027 |
3.0002 |
| 2.3585 |
| H9 |
2.7481 |
3.0994 |
2.0940 |
2.2103 |
1.1000 |
3.0002 |
1.8027 |
2.3585 |
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Maximum atom distance is 3.1222Å
between atoms O1 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
O2 |
C4 |
102.624 |
|
O1 |
O3 |
C5 |
102.624 |
|
O2 |
O1 |
O3 |
102.348 |
|
O2 |
C4 |
C5 |
103.267 |
|
O3 |
C5 |
C4 |
103.267 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C4 |
H6 |
106.754 |
|
O2 |
C4 |
H8 |
111.177 |
|
O3 |
C5 |
H7 |
106.754 |
|
O3 |
C5 |
H9 |
111.177 |
|
C4 |
C5 |
H7 |
113.676 |
|
C4 |
C5 |
H9 |
111.326 |
|
C5 |
C4 |
H6 |
113.676 |
|
C5 |
C4 |
H8 |
111.326 |
|
H6 |
C4 |
H8 |
110.348 |
|
H7 |
C5 |
H9 |
110.348 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.