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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

PBEPBE/6-31G(2df,p)


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1474   0.1473 0.0056 0.0000
O2 0.0000 0.0000 1.3710   1.3700 0.0522 0.0000
N3 0.0000 1.1671 -0.6199   -0.6194 -0.0236 1.1671
N4 0.0000 -1.1671 -0.6199   -0.6194 -0.0236 -1.1671
H5 0.2547 1.9813 -0.0674   -0.0771 0.2519 1.9813
H6 0.4726 1.1257 -1.5197   -1.5366 0.4143 1.1257
H7 -0.2547 -1.9813 -0.0674   -0.0577 -0.2570 -1.9813
H8 -0.4726 -1.1257 -1.5197   -1.5006 -0.5301 -1.1257
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2235 1.3967 1.3967 2.0092 2.0663 2.0092 2.0663
O2 1.2235 2.3077 2.3077 2.4616 3.1379 2.4616 3.1379
N3 1.3967 2.3077 2.3342 1.0164 1.0172 3.2066 2.5079
N4 1.3967 2.3077 2.3342 3.2066 2.5079 1.0164 1.0172
H5 2.0092 2.4616 1.0164 3.2066 1.6996 3.9953 3.5059
H6 2.0663 3.1379 1.0172 2.5079 1.6996 3.5059 2.4417
H7 2.0092 2.4616 3.2066 1.0164 3.9953 3.5059 1.6996
H8 2.0663 3.1379 2.5079 1.0172 3.5059 2.4417 1.6996
Maximum atom distance is 3.9953Å 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 123.322 O2 C1 N4 123.322
N3 C1 N4 113.356
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 111.767 C1 N3 H6 116.868
C1 N4 H7 111.767 C1 N4 H8 116.868
H5 N3 H6 113.392 H7 N4 H8 113.392

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