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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 C2H3NO3 (Oxamic acid)
1A' H in
1910171554
InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6) INChIKey=SOWBFZRMHSNYGE-UHFFFAOYSA-N
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0063 |
-0.7891 |
0.0000 |
|
-0.7831 |
-0.0967 |
0.0000 |
| C2 |
0.0000 |
0.7443 |
0.0000 |
|
0.7379 |
0.0971 |
0.0000 |
| O3 |
-1.0625 |
1.3319 |
0.0000 |
|
1.4591 |
-0.8797 |
0.0000 |
| O4 |
1.0150 |
-1.4310 |
0.0000 |
|
-1.5512 |
0.8197 |
0.0000 |
| O5 |
-1.2120 |
-1.2932 |
0.0000 |
|
-1.1241 |
-1.3703 |
0.0000 |
| N6 |
1.2179 |
1.2837 |
0.0000 |
|
1.1139 |
1.3750 |
0.0000 |
| H7 |
1.3221 |
2.2801 |
0.0000 |
|
2.0882 |
1.6082 |
0.0000 |
| H8 |
2.0246 |
0.6887 |
0.0000 |
|
0.4187 |
2.0971 |
0.0000 |
| H9 |
-1.8336 |
-0.5480 |
0.0000 |
|
-0.3042 |
-1.8894 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
N6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5333 |
2.3751 |
1.1957 |
1.3185 |
2.4010 |
3.3394 |
2.5014 |
1.8556 |
| C2 |
1.5333 |
|
1.2142 |
2.4004 |
2.3707 |
1.3321 |
2.0265 |
2.0253 |
2.2432 |
| O3 |
2.3751 |
1.2142 |
| 3.4569 |
2.6294 |
2.2810 |
2.5662 |
3.1534 |
2.0319 |
| O4 |
1.1957 |
2.4004 |
3.4569 |
| 2.2313 |
2.7223 |
3.7238 |
2.3478 |
2.9823 |
| O5 |
1.3185 |
2.3707 |
2.6294 |
2.2313 |
| 3.5419 |
4.3807 |
3.7952 |
0.9704 |
| N6 |
2.4010 |
1.3321 |
2.2810 |
2.7223 |
3.5419 |
|
1.0018 |
1.0024 |
3.5591 |
| H7 |
3.3394 |
2.0265 |
2.5662 |
3.7238 |
4.3807 |
1.0018 |
| 1.7396 |
4.2375 |
| H8 |
2.5014 |
2.0253 |
3.1534 |
2.3478 |
3.7952 |
1.0024 |
1.7396 |
| 4.0515 |
| H9 |
1.8556 |
2.2432 |
2.0319 |
2.9823 |
0.9704 |
3.5591 |
4.2375 |
4.0515 |
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Maximum atom distance is 4.3807Å
between atoms O5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
119.181 |
|
C1 |
C2 |
N6 |
113.657 |
|
C2 |
C1 |
O4 |
122.707 |
|
C2 |
C1 |
O5 |
112.245 |
|
O3 |
C2 |
N6 |
127.162 |
|
O4 |
C1 |
O5 |
125.048 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
H9 |
107.354 |
|
C2 |
N6 |
H7 |
119.859 |
|
C2 |
N6 |
H8 |
119.691 |
|
H7 |
N6 |
H8 |
120.450 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.