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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
wB97X-D/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0118 |
-0.7937 |
0.0000 |
|
-0.7878 |
-0.0978 |
0.0000 |
| C2 |
0.0000 |
0.7472 |
0.0000 |
|
0.7401 |
0.1030 |
0.0000 |
| O3 |
-1.0694 |
1.3293 |
0.0000 |
|
1.4640 |
-0.8759 |
0.0000 |
| O4 |
1.0189 |
-1.4422 |
0.0000 |
|
-1.5690 |
0.8102 |
0.0000 |
| O5 |
-1.2097 |
-1.2984 |
0.0000 |
|
-1.1192 |
-1.3772 |
0.0000 |
| N6 |
1.2128 |
1.3000 |
0.0000 |
|
1.1203 |
1.3805 |
0.0000 |
| H7 |
1.3122 |
2.2997 |
0.0000 |
|
2.0967 |
1.6168 |
0.0000 |
| H8 |
2.0217 |
0.7006 |
0.0000 |
|
0.4151 |
2.0990 |
0.0000 |
| H9 |
-1.8121 |
-0.5302 |
0.0000 |
|
-0.2753 |
-1.8679 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
N6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5410 |
2.3825 |
1.1978 |
1.3216 |
2.4138 |
3.3556 |
2.5046 |
1.8428 |
| C2 |
1.5410 |
|
1.2176 |
2.4149 |
2.3765 |
1.3329 |
2.0327 |
2.0222 |
2.2171 |
| O3 |
2.3825 |
1.2176 |
| 3.4702 |
2.6314 |
2.2825 |
2.5717 |
3.1544 |
2.0023 |
| O4 |
1.1978 |
2.4149 |
3.4702 |
| 2.2332 |
2.7491 |
3.7534 |
2.3659 |
2.9743 |
| O5 |
1.3216 |
2.3765 |
2.6314 |
2.2332 |
| 3.5525 |
4.3939 |
3.7997 |
0.9762 |
| N6 |
2.4138 |
1.3329 |
2.2825 |
2.7491 |
3.5525 |
|
1.0046 |
1.0068 |
3.5355 |
| H7 |
3.3556 |
2.0327 |
2.5717 |
3.7534 |
4.3939 |
1.0046 |
| 1.7494 |
4.2154 |
| H8 |
2.5046 |
2.0222 |
3.1544 |
2.3659 |
3.7997 |
1.0068 |
1.7494 |
| 4.0265 |
| H9 |
1.8428 |
2.2171 |
2.0023 |
2.9743 |
0.9762 |
3.5355 |
4.2154 |
4.0265 |
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Maximum atom distance is 4.3939Å
between atoms O5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
118.996 |
|
C1 |
C2 |
N6 |
114.067 |
|
C2 |
C1 |
O4 |
123.216 |
|
C2 |
C1 |
O5 |
112.011 |
|
O3 |
C2 |
N6 |
126.938 |
|
O4 |
C1 |
O5 |
124.774 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
H9 |
105.655 |
|
C2 |
N6 |
H7 |
120.180 |
|
C2 |
N6 |
H8 |
118.955 |
|
H7 |
N6 |
H8 |
120.865 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.