return to home page 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.
picture of Oxalamide
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.