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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
wB97X-D/6-311G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3274 |
0.6893 |
0.0000 |
|
0.7202 |
-0.2522 |
0.0000 |
| C2 |
0.3274 |
-0.6893 |
0.0000 |
|
-0.7202 |
0.2522 |
0.0000 |
| H3 |
-1.4351 |
0.6743 |
0.0000 |
|
0.8231 |
-1.3552 |
0.0000 |
| H4 |
1.4351 |
-0.6743 |
0.0000 |
|
-0.8231 |
1.3552 |
0.0000 |
| O5 |
0.3274 |
1.6920 |
0.0000 |
|
1.6475 |
0.5055 |
0.0000 |
| O6 |
-0.3274 |
-1.6920 |
0.0000 |
|
-1.6475 |
-0.5055 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
| C1 |
|
1.5263 |
1.1078 |
2.2284 |
1.1975 |
2.3813 |
| C2 |
1.5263 |
| 2.2284 |
1.1078 |
2.3813 |
1.1975 |
| H3 |
1.1078 |
2.2284 |
| 3.1712 |
2.0352 |
2.6126 |
| H4 |
2.2284 |
1.1078 |
3.1712 |
| 2.6126 |
2.0352 |
| O5 |
1.1975 |
2.3813 |
2.0352 |
2.6126 |
| 3.4467 |
| O6 |
2.3813 |
1.1975 |
2.6126 |
2.0352 |
3.4467 |
|
Maximum atom distance is 3.4467Å
between atoms O5 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
121.446 |
|
C2 |
C1 |
O5 |
121.446 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
114.626 |
|
C2 |
C1 |
H3 |
114.626 |
|
H3 |
C1 |
O5 |
123.928 |
|
H4 |
C2 |
O6 |
123.928 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.