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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

CCD/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 0.1464   0.0000 0.1464 0.0000
O2 0.0000 0.0000 1.3634   0.0000 1.3634 0.0000
N3 0.0000 1.1591 -0.6191   1.1580 -0.6191 -0.0493
N4 0.0000 -1.1591 -0.6191   -1.1580 -0.6191 0.0493
H5 0.2233 1.9728 -0.0699   1.9805 -0.0699 0.1392
H6 0.5054 1.1109 -1.4889   1.1314 -1.4889 0.4577
H7 -0.2233 -1.9728 -0.0699   -1.9805 -0.0699 -0.1392
H8 -0.5054 -1.1109 -1.4889   -1.1314 -1.4889 -0.4577
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2170 1.3891 1.3891 1.9971 2.0405 1.9971 2.0405
O2 1.2170 2.2965 2.2965 2.4487 3.1024 2.4487 3.1024
N3 1.3891 2.2965 2.3181 1.0068 1.0071 3.1875 2.4829
N4 1.3891 2.2965 2.3181 3.1875 2.4829 1.0068 1.0071
H5 1.9971 2.4487 1.0068 3.1875 1.6840 3.9708 3.4718
H6 2.0405 3.1024 1.0071 2.4829 1.6840 3.4718 2.4409
H7 1.9971 2.4487 3.1875 1.0068 3.9708 3.4718 1.6840
H8 2.0405 3.1024 2.4829 1.0071 3.4718 2.4409 1.6840
Maximum atom distance is 3.9708Å 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 123.444 O2 C1 N4 123.444
N3 C1 N4 113.112
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 111.945 C1 N3 H6 115.852
C1 N4 H7 111.945 C1 N4 H8 115.852
H5 N3 H6 113.486 H7 N4 H8 113.486

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