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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/LANL2DZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3308 |
0.6773 |
0.0000 |
|
0.6363 |
-0.4042 |
0.0000 |
| C2 |
0.3308 |
-0.6773 |
0.0000 |
|
-0.6363 |
0.4042 |
0.0000 |
| H3 |
-1.4134 |
0.6781 |
0.0000 |
|
0.5166 |
-1.4801 |
0.0000 |
| H4 |
1.4134 |
-0.6781 |
0.0000 |
|
-0.5166 |
1.4801 |
0.0000 |
| O5 |
0.3308 |
1.6969 |
0.0000 |
|
1.7232 |
0.1399 |
0.0000 |
| O6 |
-0.3308 |
-1.6969 |
0.0000 |
|
-1.7232 |
-0.1399 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
| C1 |
|
1.5076 |
1.0826 |
2.2090 |
1.2155 |
2.3742 |
| C2 |
1.5076 |
| 2.2090 |
1.0826 |
2.3742 |
1.2155 |
| H3 |
1.0826 |
2.2090 |
| 3.1354 |
2.0200 |
2.6101 |
| H4 |
2.2090 |
1.0826 |
3.1354 |
| 2.6101 |
2.0200 |
| O5 |
1.2155 |
2.3742 |
2.0200 |
2.6101 |
| 3.4578 |
| O6 |
2.3742 |
1.2155 |
2.6101 |
2.0200 |
3.4578 |
|
Maximum atom distance is 3.4578Å
between atoms O5 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
120.985 |
|
C2 |
C1 |
O5 |
120.985 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
116.078 |
|
C2 |
C1 |
H3 |
116.078 |
|
H3 |
C1 |
O5 |
122.937 |
|
H4 |
C2 |
O6 |
122.937 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.