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 NH2CONH2 (Urea) 1A C2

1910171554
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) INChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N

QCISD/6-31G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1352   0.0000 0.1352 0.0000
O2 0.0000 0.0000 1.3969   0.0000 1.3969 0.0000
N3 0.0000 1.1711 -0.6172   1.1709 -0.6172 -0.0211
N4 0.0000 -1.1711 -0.6172   -1.1709 -0.6172 0.0211
H5 0.0316 2.0364 -0.0966   2.0367 -0.0966 -0.0051
H6 0.3180 1.1855 -1.5762   1.1910 -1.5762 0.2966
H7 -0.0316 -2.0364 -0.0966   -2.0367 -0.0966 0.0051
H8 -0.3180 -1.1855 -1.5762   -1.1910 -1.5762 -0.2966
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2618 1.3920 1.3920 2.0498 2.1060 2.0498 2.1060
O2 1.2618 2.3298 2.3298 2.5256 3.2165 2.5256 3.2165
N3 1.3920 2.3298 2.3422 1.0103 1.0104 3.2497 2.5640
N4 1.3920 2.3298 2.3422 3.2497 2.5640 1.0103 1.0104
H5 2.0498 2.5256 1.0103 3.2497 1.7306 4.0733 3.5626
H6 2.1060 3.2165 1.0104 2.5640 1.7306 3.5626 2.4548
H7 2.0498 2.5256 3.2497 1.0103 4.0733 3.5626 1.7306
H8 2.1060 3.2165 2.5640 1.0104 3.5626 2.4548 1.7306
Maximum atom distance is 4.0733Å between atoms H5 and H7.
picture of Urea
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 N3 122.718 O2 C1 N4 122.718
N3 C1 N4 114.564
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 116.238 C1 N3 H6 121.664
C1 N4 H7 116.238 C1 N4 H8 121.664
H5 N3 H6 117.839 H7 N4 H8 117.839

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.