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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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Geometry for C2H2O2 (Ethanedial)
1Ag C2H
1910171554
InChI=1S/C2H2O2/c3-1-2-4/h1-2H INChIKey=LEQAOMBKQFMDFZ-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3245 |
0.6874 |
0.0000 |
|
0.6485 |
-0.3966 |
0.0000 |
| C2 |
0.3245 |
-0.6874 |
0.0000 |
|
-0.6485 |
0.3966 |
0.0000 |
| H3 |
-1.4160 |
0.6853 |
0.0000 |
|
0.5290 |
-1.4815 |
0.0000 |
| H4 |
1.4160 |
-0.6853 |
0.0000 |
|
-0.5290 |
1.4815 |
0.0000 |
| O5 |
0.3245 |
1.6694 |
0.0000 |
|
1.6946 |
0.1430 |
0.0000 |
| O6 |
-0.3245 |
-1.6694 |
0.0000 |
|
-1.6946 |
-0.1430 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
| C1 |
|
1.5204 |
1.0915 |
2.2167 |
1.1771 |
2.3569 |
| C2 |
1.5204 |
| 2.2167 |
1.0915 |
2.3569 |
1.1771 |
| H3 |
1.0915 |
2.2167 |
| 3.1462 |
1.9994 |
2.5954 |
| H4 |
2.2167 |
1.0915 |
3.1462 |
| 2.5954 |
1.9994 |
| O5 |
1.1771 |
2.3569 |
1.9994 |
2.5954 |
| 3.4013 |
| O6 |
2.3569 |
1.1771 |
2.5954 |
1.9994 |
3.4013 |
|
Maximum atom distance is 3.4013Å
between atoms O5 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
121.269 |
|
C2 |
C1 |
O5 |
121.269 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
115.158 |
|
C2 |
C1 |
H3 |
115.158 |
|
H3 |
C1 |
O5 |
123.573 |
|
H4 |
C2 |
O6 |
123.573 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.