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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
mPW1PW91/cc-pVTZ
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.7585 |
0.0000 |
|
0.6452 |
-0.3989 |
0.0000 |
C2 |
0.0000 |
-0.7585 |
0.0000 |
|
-0.6452 |
0.3989 |
0.0000 |
H3 |
1.0033 |
1.2217 |
0.0000 |
|
1.5668 |
0.2109 |
0.0000 |
H4 |
-1.0033 |
-1.2217 |
0.0000 |
|
-1.5668 |
-0.2109 |
0.0000 |
O5 |
-1.0206 |
1.3855 |
0.0000 |
|
0.6417 |
-1.5967 |
0.0000 |
O6 |
1.0206 |
-1.3855 |
0.0000 |
|
-0.6417 |
1.5967 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
H4 |
O5 |
O6 |
C1 |
|
1.5170 |
1.1051 |
2.2199 |
1.1978 |
2.3745 |
C2 |
1.5170 |
| 2.2199 |
1.1051 |
2.3745 |
1.1978 |
H3 |
1.1051 |
2.2199 |
| 3.1619 |
2.0306 |
2.6073 |
H4 |
2.2199 |
1.1051 |
3.1619 |
| 2.6073 |
2.0306 |
O5 |
1.1978 |
2.3745 |
2.0306 |
2.6073 |
| 3.4416 |
O6 |
2.3745 |
1.1978 |
2.6073 |
2.0306 |
3.4416 |
|
Maximum atom distance is 3.4416Å
between atoms O5 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O6 |
121.562 |
|
C2 |
C1 |
O5 |
121.562 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H4 |
114.782 |
|
C2 |
C1 |
H3 |
114.782 |
H3 |
C1 |
O5 |
123.656 |
|
H4 |
C2 |
O6 |
123.656 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.