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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
wB97X-D/TZVP
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0528 |
0.7742 |
0.0000 |
|
0.7760 |
0.0013 |
0.0000 |
| C2 |
0.0528 |
-0.7742 |
0.0000 |
|
-0.7760 |
-0.0013 |
0.0000 |
| O3 |
1.1145 |
1.3784 |
0.0000 |
|
1.2974 |
1.2079 |
0.0000 |
| O4 |
-1.1145 |
-1.3784 |
0.0000 |
|
-1.2974 |
-1.2079 |
0.0000 |
| O5 |
-1.1145 |
1.3260 |
0.0000 |
|
1.4005 |
-1.0193 |
0.0000 |
| O6 |
1.1145 |
-1.3260 |
0.0000 |
|
-1.4005 |
1.0193 |
0.0000 |
| H7 |
1.8063 |
0.7008 |
0.0000 |
|
0.5731 |
1.8508 |
0.0000 |
| H8 |
-1.8063 |
-0.7008 |
0.0000 |
|
-0.5731 |
-1.8508 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
O6 |
H7 |
H8 |
| C1 |
|
1.5520 |
1.3144 |
2.4002 |
1.1965 |
2.4028 |
1.8606 |
2.2913 |
| C2 |
1.5520 |
| 2.4002 |
1.3144 |
2.4028 |
1.1965 |
2.2913 |
1.8606 |
| O3 |
1.3144 |
2.4002 |
| 3.5452 |
2.2296 |
2.7044 |
0.9684 |
3.5853 |
| O4 |
2.4002 |
1.3144 |
3.5452 |
| 2.7044 |
2.2296 |
3.5853 |
0.9684 |
| O5 |
1.1965 |
2.4028 |
2.2296 |
2.7044 |
| 3.4644 |
2.9870 |
2.1416 |
| O6 |
2.4028 |
1.1965 |
2.7044 |
2.2296 |
3.4644 |
| 2.1416 |
2.9870 |
| H7 |
1.8606 |
2.2913 |
0.9684 |
3.5853 |
2.9870 |
2.1416 |
| 3.8750 |
| H8 |
2.2913 |
1.8606 |
3.5853 |
0.9684 |
2.1416 |
2.9870 |
3.8750 |
|
Maximum atom distance is 3.8750Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
113.463 |
|
C1 |
C2 |
O6 |
121.367 |
|
C2 |
C1 |
O3 |
113.463 |
|
C2 |
C1 |
O5 |
121.367 |
|
O3 |
C1 |
O5 |
125.169 |
|
O4 |
C2 |
O6 |
125.169 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H7 |
108.226 |
|
C2 |
O4 |
H8 |
108.226 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.