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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

B97D3/6-311+G(3df,2p)


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1445   0.0000 0.1445 0.0000
O2 0.0000 0.0000 1.3646   0.0000 1.3646 0.0000
N3 0.0000 1.1659 -0.6124   1.1651 -0.6124 -0.0450
N4 0.0000 -1.1659 -0.6124   -1.1651 -0.6124 0.0450
H5 0.2245 1.9902 -0.0739   1.9974 -0.0739 0.1475
H6 0.4196 1.1397 -1.5313   1.1551 -1.5313 0.3753
H7 -0.2245 -1.9902 -0.0739   -1.9974 -0.0739 -0.1475
H8 -0.4196 -1.1397 -1.5313   -1.1551 -1.5313 -0.3753
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2201 1.3901 1.3901 2.0147 2.0696 2.0147 2.0696
O2 1.2201 2.2952 2.2952 2.4659 3.1403 2.4659 3.1403
N3 1.3901 2.2952 2.3319 1.0098 1.0105 3.2096 2.5173
N4 1.3901 2.2952 2.3319 3.2096 2.5173 1.0098 1.0105
H5 2.0147 2.4659 1.0098 3.2096 1.6987 4.0057 3.5122
H6 2.0696 3.1403 1.0105 2.5173 1.6987 3.5122 2.4290
H7 2.0147 2.4659 3.2096 1.0098 4.0057 3.5122 1.6987
H8 2.0696 3.1403 2.5173 1.0105 3.5122 2.4290 1.6987
Maximum atom distance is 4.0057Å 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 123.144 O2 C1 N4 123.144
N3 C1 N4 113.711
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 113.629 C1 N3 H6 118.554
C1 N4 H7 113.629 C1 N4 H8 118.554
H5 N3 H6 114.535 H7 N4 H8 114.535

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