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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7569 |
0.0000 |
|
0.7522 |
-0.0846 |
0.0000 |
| C2 |
-0.0563 |
-0.7880 |
0.0000 |
|
-0.7894 |
0.0321 |
0.0000 |
| O3 |
-1.0998 |
-1.4141 |
0.0000 |
|
-1.5281 |
-0.9350 |
0.0000 |
| O4 |
1.0404 |
1.3840 |
0.0000 |
|
1.4916 |
0.8793 |
0.0000 |
| O5 |
-1.2217 |
1.2896 |
0.0000 |
|
1.1450 |
-1.3581 |
0.0000 |
| N6 |
1.1974 |
-1.3056 |
0.0000 |
|
-1.1637 |
1.3357 |
0.0000 |
| H7 |
1.3129 |
-2.3075 |
0.0000 |
|
-2.1464 |
1.5625 |
0.0000 |
| H8 |
2.0039 |
-0.6998 |
0.0000 |
|
-0.4716 |
2.0696 |
0.0000 |
| H9 |
-1.1125 |
2.2566 |
0.0000 |
|
2.1182 |
-1.3576 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
N6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5460 |
2.4337 |
1.2148 |
1.3328 |
2.3849 |
3.3338 |
2.4775 |
1.8672 |
| C2 |
1.5460 |
|
1.2169 |
2.4332 |
2.3822 |
1.3563 |
2.0454 |
2.0621 |
3.2226 |
| O3 |
2.4337 |
1.2169 |
| 3.5228 |
2.7064 |
2.2997 |
2.5728 |
3.1849 |
3.6706 |
| O4 |
1.2148 |
2.4332 |
3.5228 |
| 2.2641 |
2.6942 |
3.7016 |
2.2958 |
2.3230 |
| O5 |
1.3328 |
2.3822 |
2.7064 |
2.2641 |
| 3.5478 |
4.4004 |
3.7898 |
0.9731 |
| N6 |
2.3849 |
1.3563 |
2.2997 |
2.6942 |
3.5478 |
|
1.0085 |
1.0087 |
4.2455 |
| H7 |
3.3338 |
2.0454 |
2.5728 |
3.7016 |
4.4004 |
1.0085 |
| 1.7499 |
5.1685 |
| H8 |
2.4775 |
2.0621 |
3.1849 |
2.2958 |
3.7898 |
1.0087 |
1.7499 |
| 4.2956 |
| H9 |
1.8672 |
3.2226 |
3.6706 |
2.3230 |
0.9731 |
4.2455 |
5.1685 |
4.2956 |
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Maximum atom distance is 5.1685Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
123.046 |
|
C1 |
C2 |
N6 |
110.348 |
|
C2 |
C1 |
O4 |
123.164 |
|
C2 |
C1 |
O5 |
111.471 |
|
O3 |
C2 |
N6 |
126.607 |
|
O4 |
C1 |
O5 |
125.365 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
H9 |
107.114 |
|
C2 |
N6 |
H7 |
119.011 |
|
C2 |
N6 |
H8 |
120.658 |
|
H7 |
N6 |
H8 |
120.331 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.