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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/CEP-121G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.2406 |
|
1.2250 |
0.1961 |
0.0000 |
| C2 |
0.0000 |
1.1886 |
0.3429 |
|
0.3386 |
0.0542 |
1.1886 |
| C3 |
0.0000 |
-1.1886 |
0.3429 |
|
0.3386 |
0.0542 |
-1.1886 |
| O4 |
-0.4091 |
-0.6705 |
-0.9959 |
|
-0.9187 |
-0.5614 |
-0.6705 |
| O5 |
0.4091 |
0.6705 |
-0.9959 |
|
-1.0480 |
0.2466 |
0.6705 |
| H6 |
-1.0124 |
1.6106 |
0.2984 |
|
0.4547 |
-0.9525 |
1.6106 |
| H7 |
1.0124 |
-1.6106 |
0.2984 |
|
0.1346 |
1.0469 |
-1.6106 |
| H8 |
0.7826 |
1.8920 |
0.6489 |
|
0.5171 |
0.8754 |
1.8920 |
| H9 |
-0.7826 |
-1.8920 |
0.6489 |
|
0.7645 |
-0.6702 |
-1.8920 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
H8 |
H9 |
| O1 |
|
1.4895 |
1.4895 |
2.3703 |
2.3703 |
2.1229 |
2.1229 |
2.1312 |
2.1312 |
| C2 |
1.4895 |
| 2.3771 |
2.3272 |
1.4926 |
1.0978 |
2.9770 |
1.0959 |
3.1931 |
| C3 |
1.4895 |
2.3771 |
|
1.4926 |
2.3272 |
2.9770 |
1.0978 |
3.1931 |
1.0959 |
| O4 |
2.3703 |
2.3272 |
1.4926 |
|
1.5710 |
2.6912 |
2.1401 |
3.2699 |
2.0825 |
| O5 |
2.3703 |
1.4926 |
2.3272 |
1.5710 |
| 2.1401 |
2.6912 |
2.0825 |
3.2699 |
| H6 |
2.1229 |
1.0978 |
2.9770 |
2.6912 |
2.1401 |
| 3.8048 |
1.8505 |
3.5276 |
| H7 |
2.1229 |
2.9770 |
1.0978 |
2.1401 |
2.6912 |
3.8048 |
| 3.5276 |
1.8505 |
| H8 |
2.1312 |
1.0959 |
3.1931 |
3.2699 |
2.0825 |
1.8505 |
3.5276 |
| 4.0949 |
| H9 |
2.1312 |
3.1931 |
1.0959 |
2.0825 |
3.2699 |
3.5276 |
1.8505 |
4.0949 |
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Maximum atom distance is 4.0949Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O4 |
73.095 |
|
O1 |
C3 |
O5 |
73.095 |
|
C2 |
O1 |
C3 |
105.875 |
|
C2 |
O4 |
O5 |
39.330 |
|
C3 |
O5 |
O4 |
39.330 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
109.340 |
|
O1 |
C2 |
H8 |
110.113 |
|
O1 |
C3 |
H7 |
109.340 |
|
O1 |
C3 |
H9 |
110.113 |
|
O4 |
C2 |
H6 |
96.990 |
|
O4 |
C2 |
H8 |
143.032 |
|
O5 |
C3 |
H7 |
96.990 |
|
O5 |
C3 |
H9 |
143.032 |
|
H6 |
C2 |
H8 |
115.035 |
|
H7 |
C3 |
H9 |
115.035 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.