|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
QCISD/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7708 |
0.0000 |
|
0.7674 |
-0.0730 |
0.0000 |
| C2 |
0.0000 |
-0.7708 |
0.0000 |
|
-0.7674 |
0.0730 |
0.0000 |
| O3 |
1.0465 |
1.4162 |
0.0000 |
|
1.5089 |
0.9077 |
0.0000 |
| O4 |
-1.0465 |
-1.4162 |
0.0000 |
|
-1.5089 |
-0.9077 |
0.0000 |
| N5 |
-1.2497 |
1.2747 |
0.0000 |
|
1.1506 |
-1.3648 |
0.0000 |
| N6 |
1.2497 |
-1.2747 |
0.0000 |
|
-1.1506 |
1.3648 |
0.0000 |
| H7 |
-1.3888 |
2.2752 |
0.0000 |
|
2.1334 |
-1.5980 |
0.0000 |
| H8 |
-2.0355 |
0.6375 |
0.0000 |
|
0.4419 |
-2.0867 |
0.0000 |
| H9 |
1.3888 |
-2.2752 |
0.0000 |
|
-2.1334 |
1.5980 |
0.0000 |
| H10 |
2.0355 |
-0.6375 |
0.0000 |
|
-0.4419 |
2.0867 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.5417 |
1.2295 |
2.4245 |
1.3475 |
2.3971 |
2.0474 |
2.0398 |
3.3477 |
2.4752 |
| C2 |
1.5417 |
| 2.4245 |
1.2295 |
2.3971 |
1.3475 |
3.3477 |
2.4752 |
2.0474 |
2.0398 |
| O3 |
1.2295 |
2.4245 |
| 3.5218 |
2.3006 |
2.6985 |
2.5823 |
3.1788 |
3.7072 |
2.2794 |
| O4 |
2.4245 |
1.2295 |
3.5218 |
| 2.6985 |
2.3006 |
3.7072 |
2.2794 |
2.5823 |
3.1788 |
| N5 |
1.3475 |
2.3971 |
2.3006 |
2.6985 |
| 3.5702 |
1.0101 |
1.0116 |
4.4230 |
3.8011 |
| N6 |
2.3971 |
1.3475 |
2.6985 |
2.3006 |
3.5702 |
| 4.4230 |
3.8011 |
1.0101 |
1.0116 |
| H7 |
2.0474 |
3.3477 |
2.5823 |
3.7072 |
1.0101 |
4.4230 |
| 1.7607 |
5.3311 |
4.4954 |
| H8 |
2.0398 |
2.4752 |
3.1788 |
2.2794 |
1.0116 |
3.8011 |
1.7607 |
| 4.4954 |
4.2659 |
| H9 |
3.3477 |
2.0474 |
3.7072 |
2.5823 |
4.4230 |
1.0101 |
5.3311 |
4.4954 |
| 1.7607 |
| H10 |
2.4752 |
2.0398 |
2.2794 |
3.1788 |
3.8011 |
1.0116 |
4.4954 |
4.2659 |
1.7607 |
|
Maximum atom distance is 5.3311Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
121.663 |
|
C1 |
C2 |
N6 |
111.956 |
|
C2 |
C1 |
O3 |
121.663 |
|
C2 |
C1 |
N5 |
111.956 |
|
O3 |
C1 |
N5 |
126.381 |
|
O4 |
C2 |
N6 |
126.381 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
H7 |
119.869 |
|
C1 |
N5 |
H8 |
119.002 |
|
C2 |
N6 |
H9 |
119.869 |
|
C2 |
N6 |
H10 |
119.002 |
|
H7 |
N5 |
H8 |
121.129 |
|
H9 |
N6 |
H10 |
121.129 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.