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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
B97D3/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0148 |
-0.8001 |
0.0000 |
|
-0.7954 |
-0.0877 |
0.0000 |
| C2 |
0.0000 |
0.7505 |
0.0000 |
|
0.7443 |
0.0960 |
0.0000 |
| O3 |
-1.0732 |
1.3489 |
0.0000 |
|
1.4751 |
-0.8918 |
0.0000 |
| O4 |
1.0223 |
-1.4665 |
0.0000 |
|
-1.5852 |
0.8263 |
0.0000 |
| O5 |
-1.2297 |
-1.2903 |
0.0000 |
|
-1.1224 |
-1.3846 |
0.0000 |
| N6 |
1.2278 |
1.2963 |
0.0000 |
|
1.1286 |
1.3835 |
0.0000 |
| H7 |
1.3410 |
2.2972 |
0.0000 |
|
2.1067 |
1.6239 |
0.0000 |
| H8 |
2.0300 |
0.6841 |
0.0000 |
|
0.4187 |
2.1009 |
0.0000 |
| H9 |
-1.8097 |
-0.4946 |
0.0000 |
|
-0.2590 |
-1.8581 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
N6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5507 |
2.4088 |
1.2080 |
1.3375 |
2.4221 |
3.3693 |
2.5028 |
1.8499 |
| C2 |
1.5507 |
|
1.2288 |
2.4413 |
2.3826 |
1.3436 |
2.0471 |
2.0311 |
2.1967 |
| O3 |
2.4088 |
1.2288 |
| 3.5097 |
2.6438 |
2.3016 |
2.5938 |
3.1737 |
1.9852 |
| O4 |
1.2080 |
2.4413 |
3.5097 |
| 2.2589 |
2.7704 |
3.7771 |
2.3749 |
2.9941 |
| O5 |
1.3375 |
2.3826 |
2.6438 |
2.2589 |
| 3.5678 |
4.4134 |
3.8110 |
0.9846 |
| N6 |
2.4221 |
1.3436 |
2.3016 |
2.7704 |
3.5678 |
|
1.0072 |
1.0092 |
3.5261 |
| H7 |
3.3693 |
2.0471 |
2.5938 |
3.7771 |
4.4134 |
1.0072 |
| 1.7541 |
4.2096 |
| H8 |
2.5028 |
2.0311 |
3.1737 |
2.3749 |
3.8110 |
1.0092 |
1.7541 |
| 4.0166 |
| H9 |
1.8499 |
2.1967 |
1.9852 |
2.9941 |
0.9846 |
3.5261 |
4.2096 |
4.0166 |
|
Maximum atom distance is 4.4134Å
between atoms O5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
119.693 |
|
C1 |
C2 |
N6 |
113.649 |
|
C2 |
C1 |
O4 |
123.962 |
|
C2 |
C1 |
O5 |
111.342 |
|
O3 |
C2 |
N6 |
126.658 |
|
O4 |
C1 |
O5 |
124.696 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
H9 |
104.072 |
|
C2 |
N6 |
H7 |
120.475 |
|
C2 |
N6 |
H8 |
118.628 |
|
H7 |
N6 |
H8 |
120.898 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.