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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=FULL/cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0529 |
0.7674 |
0.0000 |
|
0.7622 |
-0.1037 |
0.0000 |
| C2 |
0.0529 |
-0.7674 |
0.0000 |
|
-0.7622 |
0.1037 |
0.0000 |
| O3 |
1.1323 |
1.3701 |
0.0000 |
|
1.4421 |
1.0389 |
0.0000 |
| O4 |
-1.1323 |
-1.3701 |
0.0000 |
|
-1.4421 |
-1.0389 |
0.0000 |
| O5 |
-1.1323 |
1.3271 |
0.0000 |
|
1.2491 |
-1.2178 |
0.0000 |
| O6 |
1.1323 |
-1.3271 |
0.0000 |
|
-1.2491 |
1.2178 |
0.0000 |
| H7 |
1.7801 |
0.6351 |
0.0000 |
|
0.7517 |
1.7340 |
0.0000 |
| H8 |
-1.7801 |
-0.6351 |
0.0000 |
|
-0.7517 |
-1.7340 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
O6 |
H7 |
H8 |
| C1 |
|
1.5384 |
1.3296 |
2.3945 |
1.2159 |
2.4065 |
1.8377 |
2.2248 |
| C2 |
1.5384 |
| 2.3945 |
1.3296 |
2.4065 |
1.2159 |
2.2248 |
1.8377 |
| O3 |
1.3296 |
2.3945 |
| 3.5548 |
2.2650 |
2.6972 |
0.9797 |
3.5358 |
| O4 |
2.3945 |
1.3296 |
3.5548 |
| 2.6972 |
2.2650 |
3.5358 |
0.9797 |
| O5 |
1.2159 |
2.4065 |
2.2650 |
2.6972 |
| 3.4890 |
2.9934 |
2.0663 |
| O6 |
2.4065 |
1.2159 |
2.6972 |
2.2650 |
3.4890 |
| 2.0663 |
2.9934 |
| H7 |
1.8377 |
2.2248 |
0.9797 |
3.5358 |
2.9934 |
2.0663 |
| 3.7799 |
| H8 |
2.2248 |
1.8377 |
3.5358 |
0.9797 |
2.0663 |
2.9934 |
3.7799 |
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Maximum atom distance is 3.7799Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
113.010 |
|
C1 |
C2 |
O6 |
121.356 |
|
C2 |
C1 |
O3 |
113.010 |
|
C2 |
C1 |
O5 |
121.356 |
|
O3 |
C1 |
O5 |
125.634 |
|
O4 |
C2 |
O6 |
125.634 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H7 |
104.435 |
|
C2 |
O4 |
H8 |
104.435 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.