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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
HSEh1PBE/3-21G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0548 |
0.7609 |
0.0000 |
|
0.7628 |
0.0015 |
0.0000 |
| C2 |
0.0548 |
-0.7609 |
0.0000 |
|
-0.7628 |
-0.0015 |
0.0000 |
| O3 |
1.1461 |
1.3536 |
0.0000 |
|
1.2653 |
1.2429 |
0.0000 |
| O4 |
-1.1461 |
-1.3536 |
0.0000 |
|
-1.2653 |
-1.2429 |
0.0000 |
| O5 |
-1.1461 |
1.3156 |
0.0000 |
|
1.3967 |
-1.0457 |
0.0000 |
| O6 |
1.1461 |
-1.3156 |
0.0000 |
|
-1.3967 |
1.0457 |
0.0000 |
| H7 |
1.8360 |
0.6236 |
0.0000 |
|
0.4863 |
1.8771 |
0.0000 |
| H8 |
-1.8360 |
-0.6236 |
0.0000 |
|
-0.4863 |
-1.8771 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
O6 |
H7 |
H8 |
| C1 |
|
1.5257 |
1.3392 |
2.3795 |
1.2241 |
2.3987 |
1.8958 |
2.2560 |
| C2 |
1.5257 |
| 2.3795 |
1.3392 |
2.3987 |
1.2241 |
2.2560 |
1.8958 |
| O3 |
1.3392 |
2.3795 |
| 3.5473 |
2.2924 |
2.6692 |
1.0044 |
3.5780 |
| O4 |
2.3795 |
1.3392 |
3.5473 |
| 2.6692 |
2.2924 |
3.5780 |
1.0044 |
| O5 |
1.2241 |
2.3987 |
2.2924 |
2.6692 |
| 3.4896 |
3.0613 |
2.0583 |
| O6 |
2.3987 |
1.2241 |
2.6692 |
2.2924 |
3.4896 |
| 2.0583 |
3.0613 |
| H7 |
1.8958 |
2.2560 |
1.0044 |
3.5780 |
3.0613 |
2.0583 |
| 3.8781 |
| H8 |
2.2560 |
1.8958 |
3.5780 |
1.0044 |
2.0583 |
3.0613 |
3.8781 |
|
Maximum atom distance is 3.8781Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
112.149 |
|
C1 |
C2 |
O6 |
121.070 |
|
C2 |
C1 |
O3 |
112.149 |
|
C2 |
C1 |
O5 |
121.070 |
|
O3 |
C1 |
O5 |
126.782 |
|
O4 |
C2 |
O6 |
126.782 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H7 |
107.114 |
|
C2 |
O4 |
H8 |
107.114 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.