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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
wB97X-D/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.1786 |
|
1.1672 |
0.1639 |
0.0000 |
| C2 |
0.0000 |
1.1154 |
0.3217 |
|
0.3186 |
0.0447 |
1.1154 |
| C3 |
0.0000 |
-1.1154 |
0.3217 |
|
0.3186 |
0.0447 |
-1.1154 |
| O4 |
0.3556 |
0.6148 |
-0.9446 |
|
-0.9848 |
0.2208 |
0.6148 |
| O5 |
-0.3556 |
-0.6148 |
-0.9446 |
|
-0.8860 |
-0.4835 |
-0.6148 |
| H6 |
0.7683 |
1.8338 |
0.6093 |
|
0.4966 |
0.8456 |
1.8338 |
| H7 |
-0.7683 |
-1.8338 |
0.6093 |
|
0.7103 |
-0.6762 |
-1.8338 |
| H8 |
-0.9957 |
1.5740 |
0.3024 |
|
0.4379 |
-0.9439 |
1.5740 |
| H9 |
0.9957 |
-1.5740 |
0.3024 |
|
0.1610 |
1.0280 |
-1.5740 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| O1 |
|
1.4066 |
1.4066 |
2.2389 |
2.2389 |
2.0681 |
2.0681 |
2.0583 |
2.0583 |
| C2 |
1.4066 |
| 2.2309 |
1.4073 |
2.1734 |
1.0904 |
3.0612 |
1.0964 |
2.8679 |
| C3 |
1.4066 |
2.2309 |
| 2.1734 |
1.4073 |
3.0612 |
1.0904 |
2.8679 |
1.0964 |
| O4 |
2.2389 |
1.4073 |
2.1734 |
|
1.4204 |
2.0177 |
3.1102 |
2.0738 |
2.5991 |
| O5 |
2.2389 |
2.1734 |
1.4073 |
1.4204 |
| 3.1102 |
2.0177 |
2.5991 |
2.0738 |
| H6 |
2.0681 |
1.0904 |
3.0612 |
2.0177 |
3.1102 |
| 3.9764 |
1.8093 |
3.4291 |
| H7 |
2.0681 |
3.0612 |
1.0904 |
3.1102 |
2.0177 |
3.9764 |
| 3.4291 |
1.8093 |
| H8 |
2.0583 |
1.0964 |
2.8679 |
2.0738 |
2.5991 |
1.8093 |
3.4291 |
| 3.7250 |
| H9 |
2.0583 |
2.8679 |
1.0964 |
2.5991 |
2.0738 |
3.4291 |
1.8093 |
3.7250 |
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Maximum atom distance is 3.9764Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O4 |
105.430 |
|
O1 |
C3 |
O5 |
105.430 |
|
C2 |
O1 |
C3 |
104.933 |
|
C2 |
O4 |
O5 |
100.454 |
|
C3 |
O5 |
O4 |
100.454 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
111.204 |
|
O1 |
C2 |
H8 |
110.026 |
|
O1 |
C3 |
H7 |
111.204 |
|
O1 |
C3 |
H9 |
110.026 |
|
O4 |
C2 |
H6 |
107.076 |
|
O4 |
C2 |
H8 |
111.246 |
|
O5 |
C3 |
H7 |
107.076 |
|
O5 |
C3 |
H9 |
111.246 |
|
H6 |
C2 |
H8 |
111.655 |
|
H7 |
C3 |
H9 |
111.655 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.