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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 C2H4N2O2 (Oxalamide)
1Ag C2H
1910171554
InChI=1S/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6) INChIKey=YIKSCQDJHCMVMK-UHFFFAOYSA-N
MP3/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0578 |
0.7667 |
0.0000 |
|
0.7688 |
-0.0080 |
0.0000 |
| C2 |
0.0578 |
-0.7667 |
0.0000 |
|
-0.7688 |
0.0080 |
0.0000 |
| O3 |
-1.1457 |
1.3241 |
0.0000 |
|
1.3956 |
-1.0574 |
0.0000 |
| O4 |
1.1457 |
-1.3241 |
0.0000 |
|
-1.3956 |
1.0574 |
0.0000 |
| N5 |
1.1457 |
1.3658 |
0.0000 |
|
1.2886 |
1.2319 |
0.0000 |
| N6 |
-1.1457 |
-1.3658 |
0.0000 |
|
-1.2886 |
-1.2319 |
0.0000 |
| H7 |
1.2056 |
2.3717 |
0.0000 |
|
2.2885 |
1.3569 |
0.0000 |
| H8 |
1.9766 |
0.7929 |
0.0000 |
|
0.6631 |
2.0238 |
0.0000 |
| H9 |
-1.2056 |
-2.3717 |
0.0000 |
|
-2.2885 |
-1.3569 |
0.0000 |
| H10 |
-1.9766 |
-0.7929 |
0.0000 |
|
-0.6631 |
-2.0238 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5377 |
1.2223 |
2.4124 |
1.3444 |
2.3939 |
2.0426 |
2.0345 |
3.3417 |
2.4726 |
| C2 |
1.5377 |
| 2.4124 |
1.2223 |
2.3939 |
1.3444 |
3.3417 |
2.4726 |
2.0426 |
2.0345 |
| O3 |
1.2223 |
2.4124 |
| 3.5019 |
2.2918 |
2.6899 |
2.5741 |
3.1671 |
3.6963 |
2.2742 |
| O4 |
2.4124 |
1.2223 |
3.5019 |
| 2.6899 |
2.2918 |
3.6963 |
2.2742 |
2.5741 |
3.1671 |
| N5 |
1.3444 |
2.3939 |
2.2918 |
2.6899 |
| 3.5654 |
1.0077 |
1.0092 |
4.4156 |
3.7959 |
| N6 |
2.3939 |
1.3444 |
2.6899 |
2.2918 |
3.5654 |
| 4.4156 |
3.7959 |
1.0077 |
1.0092 |
| H7 |
2.0426 |
3.3417 |
2.5741 |
3.6963 |
1.0077 |
4.4156 |
| 1.7570 |
5.3211 |
4.4879 |
| H8 |
2.0345 |
2.4726 |
3.1671 |
2.2742 |
1.0092 |
3.7959 |
1.7570 |
| 4.4879 |
4.2593 |
| H9 |
3.3417 |
2.0426 |
3.6963 |
2.5741 |
4.4156 |
1.0077 |
5.3211 |
4.4879 |
| 1.7570 |
| H10 |
2.4726 |
2.0345 |
2.2742 |
3.1671 |
3.7959 |
1.0092 |
4.4879 |
4.2593 |
1.7570 |
|
Maximum atom distance is 5.3211Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
121.442 |
|
C1 |
C2 |
N6 |
112.152 |
|
C2 |
C1 |
O3 |
121.442 |
|
C2 |
C1 |
N5 |
112.152 |
|
O3 |
C1 |
N5 |
126.406 |
|
O4 |
C2 |
N6 |
126.406 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.873 |
|
C1 |
N5 |
H8 |
118.949 |
|
C2 |
N6 |
H9 |
119.873 |
|
C2 |
N6 |
H10 |
118.949 |
|
H7 |
N5 |
H8 |
121.178 |
|
H9 |
N6 |
H10 |
121.178 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.