|
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
HF/6-311G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3247 |
0.6871 |
0.0000 |
|
0.6481 |
-0.3969 |
0.0000 |
| C2 |
0.3247 |
-0.6871 |
0.0000 |
|
-0.6481 |
0.3969 |
0.0000 |
| H3 |
-1.4180 |
0.6813 |
0.0000 |
|
0.5245 |
-1.4832 |
0.0000 |
| H4 |
1.4180 |
-0.6813 |
0.0000 |
|
-0.5245 |
1.4832 |
0.0000 |
| O5 |
0.3247 |
1.6705 |
0.0000 |
|
1.6958 |
0.1427 |
0.0000 |
| O6 |
-0.3247 |
-1.6705 |
0.0000 |
|
-1.6958 |
-0.1427 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
| C1 |
|
1.5200 |
1.0933 |
2.2158 |
1.1785 |
2.3576 |
| C2 |
1.5200 |
| 2.2158 |
1.0933 |
2.3576 |
1.1785 |
| H3 |
1.0933 |
2.2158 |
| 3.1465 |
2.0039 |
2.5936 |
| H4 |
2.2158 |
1.0933 |
3.1465 |
| 2.5936 |
2.0039 |
| O5 |
1.1785 |
2.3576 |
2.0039 |
2.5936 |
| 3.4036 |
| O6 |
2.3576 |
1.1785 |
2.5936 |
2.0039 |
3.4036 |
|
Maximum atom distance is 3.4036Å
between atoms O5 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O6 |
121.261 |
|
C2 |
C1 |
O5 |
121.261 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
114.995 |
|
C2 |
C1 |
H3 |
114.995 |
|
H3 |
C1 |
O5 |
123.744 |
|
H4 |
C2 |
O6 |
123.744 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.