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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
PBE1PBE/6-31+G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3294 |
0.6849 |
0.0000 |
|
0.6446 |
-0.4025 |
0.0000 |
| C2 |
0.3294 |
-0.6849 |
0.0000 |
|
-0.6446 |
0.4025 |
0.0000 |
| H3 |
-1.4374 |
0.6779 |
0.0000 |
|
0.5162 |
-1.5030 |
0.0000 |
| H4 |
1.4374 |
-0.6779 |
0.0000 |
|
-0.5162 |
1.5030 |
0.0000 |
| O5 |
0.3294 |
1.6957 |
0.0000 |
|
1.7216 |
0.1415 |
0.0000 |
| O6 |
-0.3294 |
-1.6957 |
0.0000 |
|
-1.7216 |
-0.1415 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
| C1 |
|
1.5199 |
1.1080 |
2.2313 |
1.2066 |
2.3805 |
| C2 |
1.5199 |
| 2.2313 |
1.1080 |
2.3805 |
1.2066 |
| H3 |
1.1080 |
2.2313 |
| 3.1784 |
2.0390 |
2.6195 |
| H4 |
2.2313 |
1.1080 |
3.1784 |
| 2.6195 |
2.0390 |
| O5 |
1.2066 |
2.3805 |
2.0390 |
2.6195 |
| 3.4547 |
| O6 |
2.3805 |
1.2066 |
2.6195 |
2.0390 |
3.4547 |
|
Maximum atom distance is 3.4547Å
between atoms O5 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
121.215 |
|
C2 |
C1 |
O5 |
121.215 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
115.330 |
|
C2 |
C1 |
H3 |
115.330 |
|
H3 |
C1 |
O5 |
123.454 |
|
H4 |
C2 |
O6 |
123.454 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.