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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
mPW1PW91/aug-cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0584 |
0.7677 |
0.0000 |
|
0.7698 |
-0.0146 |
0.0000 |
| C2 |
0.0584 |
-0.7677 |
0.0000 |
|
-0.7698 |
0.0146 |
0.0000 |
| O3 |
-1.1446 |
1.3273 |
0.0000 |
|
1.3903 |
-1.0671 |
0.0000 |
| O4 |
1.1446 |
-1.3273 |
0.0000 |
|
-1.3903 |
1.0671 |
0.0000 |
| N5 |
1.1446 |
1.3625 |
0.0000 |
|
1.2951 |
1.2204 |
0.0000 |
| N6 |
-1.1446 |
-1.3625 |
0.0000 |
|
-1.2951 |
-1.2204 |
0.0000 |
| H7 |
1.2142 |
2.3665 |
0.0000 |
|
2.2935 |
1.3470 |
0.0000 |
| H8 |
1.9666 |
0.7758 |
0.0000 |
|
0.6625 |
2.0076 |
0.0000 |
| H9 |
-1.2142 |
-2.3665 |
0.0000 |
|
-2.2935 |
-1.3470 |
0.0000 |
| H10 |
-1.9666 |
-0.7758 |
0.0000 |
|
-0.6625 |
-2.0076 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5399 |
1.2218 |
2.4158 |
1.3420 |
2.3911 |
2.0434 |
2.0250 |
3.3405 |
2.4543 |
| C2 |
1.5399 |
| 2.4158 |
1.2218 |
2.3911 |
1.3420 |
3.3405 |
2.4543 |
2.0434 |
2.0250 |
| O3 |
1.2218 |
2.4158 |
| 3.5053 |
2.2895 |
2.6898 |
2.5775 |
3.1597 |
3.6944 |
2.2580 |
| O4 |
2.4158 |
1.2218 |
3.5053 |
| 2.6898 |
2.2895 |
3.6944 |
2.2580 |
2.5775 |
3.1597 |
| N5 |
1.3420 |
2.3911 |
2.2895 |
2.6898 |
| 3.5589 |
1.0064 |
1.0099 |
4.4124 |
3.7751 |
| N6 |
2.3911 |
1.3420 |
2.6898 |
2.2895 |
3.5589 |
| 4.4124 |
3.7751 |
1.0064 |
1.0099 |
| H7 |
2.0434 |
3.3405 |
2.5775 |
3.6944 |
1.0064 |
4.4124 |
| 1.7597 |
5.3196 |
4.4711 |
| H8 |
2.0250 |
2.4543 |
3.1597 |
2.2580 |
1.0099 |
3.7751 |
1.7597 |
| 4.4711 |
4.2281 |
| H9 |
3.3405 |
2.0434 |
3.6944 |
2.5775 |
4.4124 |
1.0064 |
5.3196 |
4.4711 |
| 1.7597 |
| H10 |
2.4543 |
2.0250 |
2.2580 |
3.1597 |
3.7751 |
1.0099 |
4.4711 |
4.2281 |
1.7597 |
|
Maximum atom distance is 5.3196Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
121.610 |
|
C1 |
C2 |
N6 |
111.954 |
|
C2 |
C1 |
O3 |
121.610 |
|
C2 |
C1 |
N5 |
111.954 |
|
O3 |
C1 |
N5 |
126.436 |
|
O4 |
C2 |
N6 |
126.436 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
120.271 |
|
C1 |
N5 |
H8 |
118.175 |
|
C2 |
N6 |
H9 |
120.271 |
|
C2 |
N6 |
H10 |
118.175 |
|
H7 |
N5 |
H8 |
121.554 |
|
H9 |
N6 |
H10 |
121.554 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.