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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 (trioxolane124)
1A C2
1910171554
InChI=1S/C2H4O3/c1-3-2-5-4-1/h1-2H2 INChIKey=RZYIPLSVRHWROD-UHFFFAOYSA-N
CID/6-31G*
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
0.0000 |
1.1739 |
|
1.1597 |
0.1825 |
0.0000 |
C2 |
0.0000 |
1.1158 |
0.3202 |
|
0.3163 |
0.0498 |
1.1158 |
C3 |
0.0000 |
-1.1158 |
0.3202 |
|
0.3163 |
0.0498 |
-1.1158 |
O4 |
-0.3638 |
-0.6128 |
-0.9399 |
|
-0.8719 |
-0.5055 |
-0.6128 |
O5 |
0.3638 |
0.6128 |
-0.9399 |
|
-0.9851 |
0.2133 |
0.6128 |
H6 |
-0.9917 |
1.5639 |
0.2881 |
|
0.4388 |
-0.9349 |
1.5639 |
H7 |
0.9917 |
-1.5639 |
0.2881 |
|
0.1304 |
1.0245 |
-1.5639 |
H8 |
0.7595 |
1.8326 |
0.6146 |
|
0.4890 |
0.8458 |
1.8326 |
H9 |
-0.7595 |
-1.8326 |
0.6146 |
|
0.7252 |
-0.6548 |
-1.8326 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
O1 |
|
1.4050 |
1.4050 |
2.2308 |
2.2308 |
2.0528 |
2.0528 |
2.0611 |
2.0611 |
C2 |
1.4050 |
| 2.2317 |
2.1699 |
1.4047 |
1.0887 |
2.8576 |
1.0851 |
3.0589 |
C3 |
1.4050 |
2.2317 |
|
1.4047 |
2.1699 |
2.8576 |
1.0887 |
3.0589 |
1.0851 |
O4 |
2.2308 |
2.1699 |
1.4047 |
|
1.4253 |
2.5769 |
2.0616 |
3.1078 |
2.0152 |
O5 |
2.2308 |
1.4047 |
2.1699 |
1.4253 |
| 2.0616 |
2.5769 |
2.0152 |
3.1078 |
H6 |
2.0528 |
1.0887 |
2.8576 |
2.5769 |
2.0616 |
| 3.7038 |
1.8016 |
3.4201 |
H7 |
2.0528 |
2.8576 |
1.0887 |
2.0616 |
2.5769 |
3.7038 |
| 3.4201 |
1.8016 |
H8 |
2.0611 |
1.0851 |
3.0589 |
3.1078 |
2.0152 |
1.8016 |
3.4201 |
| 3.9676 |
H9 |
2.0611 |
3.0589 |
1.0851 |
2.0152 |
3.1078 |
3.4201 |
1.8016 |
3.9676 |
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Maximum atom distance is 3.9676Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
O4 |
73.751 |
|
O1 |
C3 |
O5 |
73.751 |
C2 |
O1 |
C3 |
105.158 |
|
C2 |
O4 |
O5 |
39.591 |
C3 |
O5 |
O4 |
39.591 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
H6 |
110.167 |
|
O1 |
C2 |
H8 |
111.084 |
O1 |
C3 |
H7 |
110.167 |
|
O1 |
C3 |
H9 |
111.084 |
O4 |
C2 |
H6 |
99.094 |
|
O4 |
C2 |
H8 |
143.245 |
O5 |
C3 |
H7 |
99.094 |
|
O5 |
C3 |
H9 |
143.245 |
H6 |
C2 |
H8 |
111.947 |
|
H7 |
C3 |
H9 |
111.947 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.