|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
MP4=FULL/6-311G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0543 |
0.7718 |
0.0000 |
|
0.7737 |
-0.0027 |
0.0000 |
| C2 |
0.0543 |
-0.7718 |
0.0000 |
|
-0.7737 |
0.0027 |
0.0000 |
| O3 |
1.1323 |
1.3760 |
0.0000 |
|
1.2976 |
1.2214 |
0.0000 |
| O4 |
-1.1323 |
-1.3760 |
0.0000 |
|
-1.2976 |
-1.2214 |
0.0000 |
| O5 |
-1.1323 |
1.3289 |
0.0000 |
|
1.4013 |
-1.0412 |
0.0000 |
| O6 |
1.1323 |
-1.3289 |
0.0000 |
|
-1.4013 |
1.0412 |
0.0000 |
| H7 |
1.7832 |
0.6529 |
0.0000 |
|
0.5327 |
1.8227 |
0.0000 |
| H8 |
-1.7832 |
-0.6529 |
0.0000 |
|
-0.5327 |
-1.8227 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
O6 |
H7 |
H8 |
| C1 |
|
1.5474 |
1.3315 |
2.4032 |
1.2134 |
2.4126 |
1.8413 |
2.2403 |
| C2 |
1.5474 |
| 2.4032 |
1.3315 |
2.4126 |
1.2134 |
2.2403 |
1.8413 |
| O3 |
1.3315 |
2.4032 |
| 3.5640 |
2.2650 |
2.7049 |
0.9729 |
3.5520 |
| O4 |
2.4032 |
1.3315 |
3.5640 |
| 2.7049 |
2.2650 |
3.5520 |
0.9729 |
| O5 |
1.2134 |
2.4126 |
2.2650 |
2.7049 |
| 3.4916 |
2.9928 |
2.0860 |
| O6 |
2.4126 |
1.2134 |
2.7049 |
2.2650 |
3.4916 |
| 2.0860 |
2.9928 |
| H7 |
1.8413 |
2.2403 |
0.9729 |
3.5520 |
2.9928 |
2.0860 |
| 3.7980 |
| H8 |
2.2403 |
1.8413 |
3.5520 |
0.9729 |
2.0860 |
2.9928 |
3.7980 |
|
Maximum atom distance is 3.7980Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
112.966 |
|
C1 |
C2 |
O6 |
121.350 |
|
C2 |
C1 |
O3 |
112.966 |
|
C2 |
C1 |
O5 |
121.350 |
|
O3 |
C1 |
O5 |
125.684 |
|
O4 |
C2 |
O6 |
125.684 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H7 |
105.007 |
|
C2 |
O4 |
H8 |
105.007 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.