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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
LSDA/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0291 |
-0.7820 |
0.0000 |
|
-0.7821 |
-0.0251 |
0.0000 |
| C2 |
0.0000 |
0.7324 |
0.0000 |
|
0.7307 |
0.0508 |
0.0000 |
| O3 |
-1.1201 |
1.3030 |
0.0000 |
|
1.3775 |
-1.0271 |
0.0000 |
| O4 |
1.0695 |
-1.4408 |
0.0000 |
|
-1.5114 |
0.9671 |
0.0000 |
| O5 |
-1.2198 |
-1.2671 |
0.0000 |
|
-1.1796 |
-1.3047 |
0.0000 |
| N6 |
1.2102 |
1.2898 |
0.0000 |
|
1.2029 |
1.2967 |
0.0000 |
| H7 |
1.3289 |
2.3001 |
0.0000 |
|
2.2025 |
1.4851 |
0.0000 |
| H8 |
2.0157 |
0.6580 |
0.0000 |
|
0.5168 |
2.0564 |
0.0000 |
| H9 |
-1.8282 |
-0.4502 |
0.0000 |
|
-0.3224 |
-1.8550 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
N6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5147 |
2.3807 |
1.2315 |
1.3399 |
2.3848 |
3.3449 |
2.4536 |
1.8867 |
| C2 |
1.5147 |
|
1.2570 |
2.4221 |
2.3423 |
1.3324 |
2.0551 |
2.0170 |
2.1773 |
| O3 |
2.3807 |
1.2570 |
| 3.5104 |
2.5721 |
2.3303 |
2.6442 |
3.2014 |
1.8908 |
| O4 |
1.2315 |
2.4221 |
3.5104 |
| 2.2959 |
2.7343 |
3.7499 |
2.3022 |
3.0624 |
| O5 |
1.3399 |
2.3423 |
2.5721 |
2.2959 |
| 3.5275 |
4.3842 |
3.7649 |
1.0186 |
| N6 |
2.3848 |
1.3324 |
2.3303 |
2.7343 |
3.5275 |
|
1.0172 |
1.0237 |
3.5014 |
| H7 |
3.3449 |
2.0551 |
2.6442 |
3.7499 |
4.3842 |
1.0172 |
| 1.7799 |
4.1870 |
| H8 |
2.4536 |
2.0170 |
3.2014 |
2.3022 |
3.7649 |
1.0237 |
1.7799 |
| 4.0004 |
| H9 |
1.8867 |
2.1773 |
1.8908 |
3.0624 |
1.0186 |
3.5014 |
4.1870 |
4.0004 |
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Maximum atom distance is 4.3842Å
between atoms O5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
118.096 |
|
C1 |
C2 |
N6 |
113.629 |
|
C2 |
C1 |
O4 |
123.445 |
|
C2 |
C1 |
O5 |
110.127 |
|
O3 |
C2 |
N6 |
128.275 |
|
O4 |
C1 |
O5 |
126.428 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
H9 |
105.445 |
|
C2 |
N6 |
H7 |
121.431 |
|
C2 |
N6 |
H8 |
117.157 |
|
H7 |
N6 |
H8 |
121.412 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.