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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 out
1910171554
InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6) INChIKey=SOWBFZRMHSNYGE-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7621 |
0.0000 |
|
0.7580 |
0.0788 |
0.0000 |
| C2 |
-0.0582 |
-0.7935 |
0.0000 |
|
-0.7832 |
-0.1400 |
0.0000 |
| O3 |
-1.1040 |
-1.4278 |
0.0000 |
|
-1.3060 |
-1.2458 |
0.0000 |
| O4 |
1.0451 |
1.3943 |
0.0000 |
|
1.2787 |
1.1838 |
0.0000 |
| O5 |
-1.2294 |
1.2928 |
0.0000 |
|
1.4130 |
-1.0890 |
0.0000 |
| N6 |
1.2044 |
-1.3068 |
0.0000 |
|
-1.4244 |
1.0628 |
0.0000 |
| H7 |
1.3287 |
-2.3151 |
0.0000 |
|
-2.4402 |
1.0821 |
0.0000 |
| H8 |
2.0123 |
-0.6893 |
0.0000 |
|
-0.8937 |
1.9303 |
0.0000 |
| H9 |
-1.1167 |
2.2665 |
0.0000 |
|
2.3699 |
-0.8763 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
N6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5566 |
2.4524 |
1.2215 |
1.3390 |
2.3939 |
3.3518 |
2.4811 |
1.8736 |
| C2 |
1.5566 |
|
1.2232 |
2.4502 |
2.3925 |
1.3630 |
2.0589 |
2.0732 |
3.2379 |
| O3 |
2.4524 |
1.2232 |
| 3.5473 |
2.7235 |
2.3116 |
2.5895 |
3.2027 |
3.6943 |
| O4 |
1.2215 |
2.4502 |
3.5473 |
| 2.2767 |
2.7058 |
3.7202 |
2.2971 |
2.3311 |
| O5 |
1.3390 |
2.3925 |
2.7235 |
2.2767 |
| 3.5611 |
4.4227 |
3.7996 |
0.9802 |
| N6 |
2.3939 |
1.3630 |
2.3116 |
2.7058 |
3.5611 |
|
1.0159 |
1.0169 |
4.2610 |
| H7 |
3.3518 |
2.0589 |
2.5895 |
3.7202 |
4.4227 |
1.0159 |
| 1.7637 |
5.1934 |
| H8 |
2.4811 |
2.0732 |
3.2027 |
2.2971 |
3.7996 |
1.0169 |
1.7637 |
| 4.3044 |
| H9 |
1.8736 |
3.2379 |
3.6943 |
2.3311 |
0.9802 |
4.2610 |
5.1934 |
4.3044 |
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Maximum atom distance is 5.1934Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
123.383 |
|
C1 |
C2 |
N6 |
109.984 |
|
C2 |
C1 |
O4 |
123.315 |
|
C2 |
C1 |
O5 |
111.207 |
|
O3 |
C2 |
N6 |
126.632 |
|
O4 |
C1 |
O5 |
125.479 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
H9 |
106.750 |
|
C2 |
N6 |
H7 |
119.156 |
|
C2 |
N6 |
H8 |
120.480 |
|
H7 |
N6 |
H8 |
120.364 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.