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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 C2H2O4 (Oxalic Acid)
1Ag C2H
1910171554
InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6) INChIKey=MUBZPKHOEPUJKR-UHFFFAOYSA-N
MP2/Def2TZVPP
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0553 |
0.7699 |
0.0000 |
|
0.7719 |
0.0020 |
0.0000 |
| C2 |
0.0553 |
-0.7699 |
0.0000 |
|
-0.7719 |
-0.0020 |
0.0000 |
| O3 |
1.1208 |
1.3689 |
0.0000 |
|
1.2820 |
1.2192 |
0.0000 |
| O4 |
-1.1208 |
-1.3689 |
0.0000 |
|
-1.2820 |
-1.2192 |
0.0000 |
| O5 |
-1.1208 |
1.3314 |
0.0000 |
|
1.4109 |
-1.0189 |
0.0000 |
| O6 |
1.1208 |
-1.3314 |
0.0000 |
|
-1.4109 |
1.0189 |
0.0000 |
| H7 |
1.7887 |
0.6667 |
0.0000 |
|
0.5322 |
1.8333 |
0.0000 |
| H8 |
-1.7887 |
-0.6667 |
0.0000 |
|
-0.5322 |
-1.8333 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
O6 |
H7 |
H8 |
| C1 |
|
1.5438 |
1.3198 |
2.3896 |
1.2044 |
2.4081 |
1.8469 |
2.2514 |
| C2 |
1.5438 |
| 2.3896 |
1.3198 |
2.4081 |
1.2044 |
2.2514 |
1.8469 |
| O3 |
1.3198 |
2.3896 |
| 3.5384 |
2.2419 |
2.7003 |
0.9691 |
3.5509 |
| O4 |
2.3896 |
1.3198 |
3.5384 |
| 2.7003 |
2.2419 |
3.5509 |
0.9691 |
| O5 |
1.2044 |
2.4081 |
2.2419 |
2.7003 |
| 3.4807 |
2.9845 |
2.1069 |
| O6 |
2.4081 |
1.2044 |
2.7003 |
2.2419 |
3.4807 |
| 2.1069 |
2.9845 |
| H7 |
1.8469 |
2.2514 |
0.9691 |
3.5509 |
2.9845 |
2.1069 |
| 3.8179 |
| H8 |
2.2514 |
1.8469 |
3.5509 |
0.9691 |
2.1069 |
2.9845 |
3.8179 |
|
Maximum atom distance is 3.8179Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
112.885 |
|
C1 |
C2 |
O6 |
121.893 |
|
C2 |
C1 |
O3 |
112.885 |
|
C2 |
C1 |
O5 |
121.893 |
|
O3 |
C1 |
O5 |
125.222 |
|
O4 |
C2 |
O6 |
125.222 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H7 |
106.580 |
|
C2 |
O4 |
H8 |
106.580 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.