|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C2H2O2 (Ethanedial)
1Ag C2H
1910171554
InChI=1S/C2H2O2/c3-1-2-4/h1-2H INChIKey=LEQAOMBKQFMDFZ-UHFFFAOYSA-N
MP2/CEP-121G
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.3424 |
0.6882 |
0.0000 |
|
0.6450 |
-0.4181 |
0.0000 |
C2 |
0.3424 |
-0.6882 |
0.0000 |
|
-0.6450 |
0.4181 |
0.0000 |
H3 |
-1.4485 |
0.6835 |
0.0000 |
|
0.5151 |
-1.5166 |
0.0000 |
H4 |
1.4485 |
-0.6835 |
0.0000 |
|
-0.5151 |
1.5166 |
0.0000 |
O5 |
0.3424 |
1.7645 |
0.0000 |
|
1.7919 |
0.1404 |
0.0000 |
O6 |
-0.3424 |
-1.7645 |
0.0000 |
|
-1.7919 |
-0.1404 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
C1 |
|
1.5374 |
1.1061 |
2.2559 |
1.2757 |
2.4527 |
C2 |
1.5374 |
| 2.2559 |
1.1061 |
2.4527 |
1.2757 |
H3 |
1.1061 |
2.2559 |
| 3.2034 |
2.0919 |
2.6864 |
H4 |
2.2559 |
1.1061 |
3.2034 |
| 2.6864 |
2.0919 |
O5 |
1.2757 |
2.4527 |
2.0919 |
2.6864 |
| 3.5949 |
O6 |
2.4527 |
1.2757 |
2.6864 |
2.0919 |
3.5949 |
|
Maximum atom distance is 3.5949Å
between atoms O5 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O6 |
121.081 |
|
C2 |
C1 |
O5 |
121.081 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
116.209 |
|
C2 |
C1 |
H3 |
116.209 |
H3 |
C1 |
O5 |
122.711 |
|
H4 |
C2 |
O6 |
122.711 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.