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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
PBEPBEultrafine/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3299 |
0.6903 |
0.0000 |
|
0.6501 |
-0.4033 |
0.0000 |
| C2 |
0.3299 |
-0.6903 |
0.0000 |
|
-0.6501 |
0.4033 |
0.0000 |
| H3 |
-1.4505 |
0.6677 |
0.0000 |
|
0.5053 |
-1.5147 |
0.0000 |
| H4 |
1.4505 |
-0.6677 |
0.0000 |
|
-0.5053 |
1.5147 |
0.0000 |
| O5 |
0.3299 |
1.7160 |
0.0000 |
|
1.7417 |
0.1406 |
0.0000 |
| O6 |
-0.3299 |
-1.7160 |
0.0000 |
|
-1.7417 |
-0.1406 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
| C1 |
|
1.5302 |
1.1208 |
2.2392 |
1.2196 |
2.4063 |
| C2 |
1.5302 |
| 2.2392 |
1.1208 |
2.4063 |
1.2196 |
| H3 |
1.1208 |
2.2392 |
| 3.1935 |
2.0661 |
2.6339 |
| H4 |
2.2392 |
1.1208 |
3.1935 |
| 2.6339 |
2.0661 |
| O5 |
1.2196 |
2.4063 |
2.0661 |
2.6339 |
| 3.4948 |
| O6 |
2.4063 |
1.2196 |
2.6339 |
2.0661 |
3.4948 |
|
Maximum atom distance is 3.4948Å
between atoms O5 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
121.699 |
|
C2 |
C1 |
O5 |
121.699 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
114.389 |
|
C2 |
C1 |
H3 |
114.389 |
|
H3 |
C1 |
O5 |
123.912 |
|
H4 |
C2 |
O6 |
123.912 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.