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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
B3LYP/CEP-121G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7774 |
0.0000 |
|
0.7698 |
-0.1083 |
0.0000 |
| C2 |
0.0000 |
-0.7774 |
0.0000 |
|
-0.7698 |
0.1083 |
0.0000 |
| O3 |
1.0829 |
1.4334 |
0.0000 |
|
1.5703 |
0.8725 |
0.0000 |
| O4 |
-1.0829 |
-1.4334 |
0.0000 |
|
-1.5703 |
-0.8725 |
0.0000 |
| N5 |
-1.2604 |
1.3052 |
0.0000 |
|
1.1168 |
-1.4300 |
0.0000 |
| N6 |
1.2604 |
-1.3052 |
0.0000 |
|
-1.1168 |
1.4300 |
0.0000 |
| H7 |
-1.3886 |
2.3075 |
0.0000 |
|
2.0914 |
-1.6966 |
0.0000 |
| H8 |
-2.0519 |
0.6726 |
0.0000 |
|
0.3801 |
-2.1256 |
0.0000 |
| H9 |
1.3886 |
-2.3075 |
0.0000 |
|
-2.0914 |
1.6966 |
0.0000 |
| H10 |
2.0519 |
-0.6726 |
0.0000 |
|
-0.3801 |
2.1256 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5549 |
1.2660 |
2.4618 |
1.3665 |
2.4343 |
2.0662 |
2.0546 |
3.3830 |
2.5126 |
| C2 |
1.5549 |
| 2.4618 |
1.2660 |
2.4343 |
1.3665 |
3.3830 |
2.5126 |
2.0662 |
2.0546 |
| O3 |
1.2660 |
2.4618 |
| 3.5929 |
2.3468 |
2.7443 |
2.6215 |
3.2258 |
3.7533 |
2.3183 |
| O4 |
2.4618 |
1.2660 |
3.5929 |
| 2.7443 |
2.3468 |
3.7533 |
2.3183 |
2.6215 |
3.2258 |
| N5 |
1.3665 |
2.4343 |
2.3468 |
2.7443 |
| 3.6289 |
1.0104 |
1.0132 |
4.4798 |
3.8579 |
| N6 |
2.4343 |
1.3665 |
2.7443 |
2.3468 |
3.6289 |
| 4.4798 |
3.8579 |
1.0104 |
1.0132 |
| H7 |
2.0662 |
3.3830 |
2.6215 |
3.7533 |
1.0104 |
4.4798 |
| 1.7643 |
5.3861 |
4.5517 |
| H8 |
2.0546 |
2.5126 |
3.2258 |
2.3183 |
1.0132 |
3.8579 |
1.7643 |
| 4.5517 |
4.3187 |
| H9 |
3.3830 |
2.0662 |
3.7533 |
2.6215 |
4.4798 |
1.0104 |
5.3861 |
4.5517 |
| 1.7643 |
| H10 |
2.5126 |
2.0546 |
2.3183 |
3.2258 |
3.8579 |
1.0132 |
4.5517 |
4.3187 |
1.7643 |
|
Maximum atom distance is 5.3861Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
121.205 |
|
C1 |
C2 |
N6 |
112.719 |
|
C2 |
C1 |
O3 |
121.205 |
|
C2 |
C1 |
N5 |
112.719 |
|
O3 |
C1 |
N5 |
126.076 |
|
O4 |
C2 |
N6 |
126.076 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
120.004 |
|
C1 |
N5 |
H8 |
118.649 |
|
C2 |
N6 |
H9 |
120.004 |
|
C2 |
N6 |
H10 |
118.649 |
|
H7 |
N5 |
H8 |
121.347 |
|
H9 |
N6 |
H10 |
121.347 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.