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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
M06-2X/aug-cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3287 |
0.6867 |
0.0000 |
|
0.7186 |
-0.2513 |
0.0000 |
| C2 |
0.3287 |
-0.6867 |
0.0000 |
|
-0.7186 |
0.2513 |
0.0000 |
| H3 |
-1.4318 |
0.6794 |
0.0000 |
|
0.8325 |
-1.3486 |
0.0000 |
| H4 |
1.4318 |
-0.6794 |
0.0000 |
|
-0.8325 |
1.3486 |
0.0000 |
| O5 |
0.3287 |
1.6861 |
0.0000 |
|
1.6398 |
0.5119 |
0.0000 |
| O6 |
-0.3287 |
-1.6861 |
0.0000 |
|
-1.6398 |
-0.5119 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
| C1 |
|
1.5226 |
1.1032 |
2.2283 |
1.1963 |
2.3728 |
| C2 |
1.5226 |
| 2.2283 |
1.1032 |
2.3728 |
1.1963 |
| H3 |
1.1032 |
2.2283 |
| 3.1697 |
2.0281 |
2.6101 |
| H4 |
2.2283 |
1.1032 |
3.1697 |
| 2.6101 |
2.0281 |
| O5 |
1.1963 |
2.3728 |
2.0281 |
2.6101 |
| 3.4357 |
| O6 |
2.3728 |
1.1963 |
2.6101 |
2.0281 |
3.4357 |
|
Maximum atom distance is 3.4357Å
between atoms O5 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
121.084 |
|
C2 |
C1 |
O5 |
121.084 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
115.202 |
|
C2 |
C1 |
H3 |
115.202 |
|
H3 |
C1 |
O5 |
123.713 |
|
H4 |
C2 |
O6 |
123.713 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.