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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

HSEh1PBE/6-311G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1451   0.1449 0.0055 0.0000
O2 0.0000 0.0000 1.3558   1.3548 0.0517 0.0000
N3 0.0000 1.1559 -0.6119   -0.6115 -0.0234 1.1559
N4 0.0000 -1.1559 -0.6119   -0.6115 -0.0234 -1.1559
H5 0.2023 1.9783 -0.0681   -0.0758 0.1995 1.9783
H6 0.4614 1.1299 -1.5068   -1.5233 0.4036 1.1299
H7 -0.2023 -1.9783 -0.0681   -0.0604 -0.2047 -1.9783
H8 -0.4614 -1.1299 -1.5068   -1.4881 -0.5186 -1.1299
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2108 1.3817 1.3817 2.0000 2.0538 2.0000 2.0538
O2 1.2108 2.2821 2.2821 2.4458 3.1119 2.4458 3.1119
N3 1.3817 2.2821 2.3119 1.0064 1.0072 3.1875 2.4978
N4 1.3817 2.2821 2.3119 3.1875 2.4978 1.0064 1.0072
H5 2.0000 2.4458 1.0064 3.1875 1.6901 3.9771 3.4887
H6 2.0538 3.1119 1.0072 2.4978 1.6901 3.4887 2.4410
H7 2.0000 2.4458 3.1875 1.0064 3.9771 3.4887 1.6901
H8 2.0538 3.1119 2.4978 1.0072 3.4887 2.4410 1.6901
Maximum atom distance is 3.9771Å 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 123.219 O2 C1 N4 123.219
N3 C1 N4 113.562
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 112.802 C1 N3 H6 117.719
C1 N4 H7 112.802 C1 N4 H8 117.719
H5 N3 H6 114.149 H7 N4 H8 114.149

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