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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
B3LYP/cc-pVTZ
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.3268 |
0.6879 |
0.0000 |
|
0.6484 |
-0.3995 |
0.0000 |
C2 |
0.3268 |
-0.6879 |
0.0000 |
|
-0.6484 |
0.3995 |
0.0000 |
H3 |
-1.4328 |
0.6737 |
0.0000 |
|
0.5144 |
-1.4974 |
0.0000 |
H4 |
1.4328 |
-0.6737 |
0.0000 |
|
-0.5144 |
1.4974 |
0.0000 |
O5 |
0.3268 |
1.6960 |
0.0000 |
|
1.7214 |
0.1411 |
0.0000 |
O6 |
-0.3268 |
-1.6960 |
0.0000 |
|
-1.7214 |
-0.1411 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
C1 |
|
1.5232 |
1.1060 |
2.2249 |
1.2015 |
2.3839 |
C2 |
1.5232 |
| 2.2249 |
1.1060 |
2.3839 |
1.2015 |
H3 |
1.1060 |
2.2249 |
| 3.1665 |
2.0350 |
2.6150 |
H4 |
2.2249 |
1.1060 |
3.1665 |
| 2.6150 |
2.0350 |
O5 |
1.2015 |
2.3839 |
2.0350 |
2.6150 |
| 3.4544 |
O6 |
2.3839 |
1.2015 |
2.6150 |
2.0350 |
3.4544 |
|
Maximum atom distance is 3.4544Å
between atoms O5 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O6 |
121.625 |
|
C2 |
C1 |
O5 |
121.625 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
114.678 |
|
C2 |
C1 |
H3 |
114.678 |
H3 |
C1 |
O5 |
123.697 |
|
H4 |
C2 |
O6 |
123.697 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.