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Geometry for NH2CONH2 (Urea) 1A C2

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

MP2=FULL/3-21G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1528   0.0000 0.1528 0.0000
O2 0.0000 0.0000 1.3999   0.0000 1.3999 0.0000
N3 0.0000 1.1621 -0.6262   1.1618 -0.6262 -0.0276
N4 0.0000 -1.1621 -0.6262   -1.1618 -0.6262 0.0276
H5 0.0657 2.0310 -0.1120   2.0320 -0.1120 0.0175
H6 0.3818 1.1476 -1.5629   1.1563 -1.5629 0.3545
H7 -0.0657 -2.0310 -0.1120   -2.0320 -0.1120 -0.0175
H8 -0.3818 -1.1476 -1.5629   -1.1563 -1.5629 -0.3545
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2470 1.3991 1.3991 2.0492 2.0991 2.0492 2.0991
O2 1.2470 2.3357 2.3357 2.5328 3.2001 2.5328 3.2001
N3 1.3991 2.3357 2.3243 1.0118 1.0116 3.2349 2.5215
N4 1.3991 2.3357 2.3243 3.2349 2.5215 1.0118 1.0116
H5 2.0492 2.5328 1.0118 3.2349 1.7278 4.0641 3.5226
H6 2.0991 3.2001 1.0116 2.5215 1.7278 3.5226 2.4188
H7 2.0492 2.5328 3.2349 1.0118 4.0641 3.5226 1.7278
H8 2.0991 3.2001 2.5215 1.0116 3.5226 2.4188 1.7278
Maximum atom distance is 4.0641Å 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 123.836 O2 C1 N4 123.836
N3 C1 N4 112.329
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 115.490 C1 N3 H6 120.238
C1 N4 H7 115.490 C1 N4 H8 120.238
H5 N3 H6 117.286 H7 N4 H8 117.286

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