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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
MP2/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.1930 |
|
1.1758 |
0.2017 |
0.0000 |
| C2 |
0.0000 |
1.1205 |
0.3195 |
|
0.1255 |
1.1584 |
0.0000 |
| C3 |
0.0000 |
-1.1205 |
0.3195 |
|
0.5044 |
-1.0503 |
0.0000 |
| O4 |
-0.3940 |
-0.6245 |
-0.9481 |
|
-0.8288 |
-0.7758 |
-0.3940 |
| O5 |
0.3940 |
0.6245 |
-0.9481 |
|
-1.0400 |
0.4552 |
0.3940 |
| H6 |
-0.9988 |
1.5606 |
0.2762 |
|
0.0083 |
1.5848 |
-0.9988 |
| H7 |
0.9988 |
-1.5606 |
0.2762 |
|
0.5361 |
-1.4914 |
0.9988 |
| H8 |
0.7565 |
1.8439 |
0.6191 |
|
0.2984 |
1.9220 |
0.7565 |
| H9 |
-0.7565 |
-1.8439 |
0.6191 |
|
0.9220 |
-1.7127 |
-0.7565 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| O1 |
|
1.4207 |
1.4207 |
2.2648 |
2.2648 |
2.0673 |
2.0673 |
2.0740 |
2.0740 |
| C2 |
1.4207 |
| 2.2410 |
2.1925 |
1.4171 |
1.0923 |
2.8614 |
1.0887 |
3.0741 |
| C3 |
1.4207 |
2.2410 |
|
1.4171 |
2.1925 |
2.8614 |
1.0923 |
3.0741 |
1.0887 |
| O4 |
2.2648 |
2.1925 |
1.4171 |
|
1.4769 |
2.5767 |
2.0773 |
3.1421 |
2.0185 |
| O5 |
2.2648 |
1.4171 |
2.1925 |
1.4769 |
| 2.0773 |
2.5767 |
2.0185 |
3.1421 |
| H6 |
2.0673 |
1.0923 |
2.8614 |
2.5767 |
2.0773 |
| 3.7057 |
1.8108 |
3.4303 |
| H7 |
2.0673 |
2.8614 |
1.0923 |
2.0773 |
2.5767 |
3.7057 |
| 3.4303 |
1.8108 |
| H8 |
2.0740 |
1.0887 |
3.0741 |
3.1421 |
2.0185 |
1.8108 |
3.4303 |
| 3.9861 |
| H9 |
2.0740 |
3.0741 |
1.0887 |
2.0185 |
3.1421 |
3.4303 |
1.8108 |
3.9861 |
|
Maximum atom distance is 3.9861Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O4 |
74.200 |
|
O1 |
C3 |
O5 |
74.200 |
|
C2 |
O1 |
C3 |
104.126 |
|
C2 |
O4 |
O5 |
39.735 |
|
C3 |
O5 |
O4 |
39.735 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
110.008 |
|
O1 |
C2 |
H8 |
110.785 |
|
O1 |
C3 |
H7 |
110.008 |
|
O1 |
C3 |
H9 |
110.785 |
|
O4 |
C2 |
H6 |
97.663 |
|
O4 |
C2 |
H8 |
144.368 |
|
O5 |
C3 |
H7 |
97.663 |
|
O5 |
C3 |
H9 |
144.368 |
|
H6 |
C2 |
H8 |
112.248 |
|
H7 |
C3 |
H9 |
112.248 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.