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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/TZVP
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0522 |
0.7689 |
0.0000 |
|
0.7706 |
0.0045 |
0.0000 |
| C2 |
0.0522 |
-0.7689 |
0.0000 |
|
-0.7706 |
-0.0045 |
0.0000 |
| O3 |
1.1191 |
1.3689 |
0.0000 |
|
1.2828 |
1.2169 |
0.0000 |
| O4 |
-1.1191 |
-1.3689 |
0.0000 |
|
-1.2828 |
-1.2169 |
0.0000 |
| O5 |
-1.1191 |
1.3160 |
0.0000 |
|
1.3948 |
-1.0192 |
0.0000 |
| O6 |
1.1191 |
-1.3160 |
0.0000 |
|
-1.3948 |
1.0192 |
0.0000 |
| H7 |
1.7985 |
0.6703 |
0.0000 |
|
0.5360 |
1.8429 |
0.0000 |
| H8 |
-1.7985 |
-0.6703 |
0.0000 |
|
-0.5360 |
-1.8429 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
O6 |
H7 |
H8 |
| C1 |
|
1.5413 |
1.3161 |
2.3892 |
1.1990 |
2.3914 |
1.8533 |
2.2629 |
| C2 |
1.5413 |
| 2.3892 |
1.3161 |
2.3914 |
1.1990 |
2.2629 |
1.8533 |
| O3 |
1.3161 |
2.3892 |
| 3.5363 |
2.2389 |
2.6849 |
0.9744 |
3.5596 |
| O4 |
2.3892 |
1.3161 |
3.5363 |
| 2.6849 |
2.2389 |
3.5596 |
0.9744 |
| O5 |
1.1990 |
2.3914 |
2.2389 |
2.6849 |
| 3.4550 |
2.9882 |
2.0992 |
| O6 |
2.3914 |
1.1990 |
2.6849 |
2.2389 |
3.4550 |
| 2.0992 |
2.9882 |
| H7 |
1.8533 |
2.2629 |
0.9744 |
3.5596 |
2.9882 |
2.0992 |
| 3.8386 |
| H8 |
2.2629 |
1.8533 |
3.5596 |
0.9744 |
2.0992 |
2.9882 |
3.8386 |
|
Maximum atom distance is 3.8386Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
113.238 |
|
C1 |
C2 |
O6 |
121.035 |
|
C2 |
C1 |
O3 |
113.238 |
|
C2 |
C1 |
O5 |
121.035 |
|
O3 |
C1 |
O5 |
125.728 |
|
O4 |
C2 |
O6 |
125.728 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H7 |
107.076 |
|
C2 |
O4 |
H8 |
107.076 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.