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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
B3PW91/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0518 |
0.7679 |
0.0000 |
|
0.7624 |
-0.1060 |
0.0000 |
| C2 |
0.0518 |
-0.7679 |
0.0000 |
|
-0.7624 |
0.1060 |
0.0000 |
| O3 |
1.1273 |
1.3657 |
0.0000 |
|
1.4420 |
1.0280 |
0.0000 |
| O4 |
-1.1273 |
-1.3657 |
0.0000 |
|
-1.4420 |
-1.0280 |
0.0000 |
| O5 |
-1.1273 |
1.3205 |
0.0000 |
|
1.2376 |
-1.2178 |
0.0000 |
| O6 |
1.1273 |
-1.3205 |
0.0000 |
|
-1.2376 |
1.2178 |
0.0000 |
| H7 |
1.7981 |
0.6490 |
0.0000 |
|
0.7744 |
1.7477 |
0.0000 |
| H8 |
-1.7981 |
-0.6490 |
0.0000 |
|
-0.7744 |
-1.7477 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
O6 |
H7 |
H8 |
| C1 |
|
1.5394 |
1.3221 |
2.3894 |
1.2091 |
2.3983 |
1.8537 |
2.2488 |
| C2 |
1.5394 |
| 2.3894 |
1.3221 |
2.3983 |
1.2091 |
2.2488 |
1.8537 |
| O3 |
1.3221 |
2.3894 |
| 3.5418 |
2.2551 |
2.6862 |
0.9816 |
3.5521 |
| O4 |
2.3894 |
1.3221 |
3.5418 |
| 2.6862 |
2.2551 |
3.5521 |
0.9816 |
| O5 |
1.2091 |
2.3983 |
2.2551 |
2.6862 |
| 3.4725 |
3.0015 |
2.0806 |
| O6 |
2.3983 |
1.2091 |
2.6862 |
2.2551 |
3.4725 |
| 2.0806 |
3.0015 |
| H7 |
1.8537 |
2.2488 |
0.9816 |
3.5521 |
3.0015 |
2.0806 |
| 3.8232 |
| H8 |
2.2488 |
1.8537 |
3.5521 |
0.9816 |
2.0806 |
3.0015 |
3.8232 |
|
Maximum atom distance is 3.8232Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
113.021 |
|
C1 |
C2 |
O6 |
121.054 |
|
C2 |
C1 |
O3 |
113.021 |
|
C2 |
C1 |
O5 |
121.054 |
|
O3 |
C1 |
O5 |
125.925 |
|
O4 |
C2 |
O6 |
125.925 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H7 |
106.217 |
|
C2 |
O4 |
H8 |
106.217 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.