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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/CEP-121G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1395   0.1391 -0.0103 0.0000
O2 0.0000 0.0000 1.4145   1.4106 -0.1049 0.0000
N3 -0.0342 1.1863 -0.6278   -0.6286 0.0124 1.1863
N4 0.0342 -1.1863 -0.6278   -0.6236 0.0807 -1.1863
H5 0.0000 2.0528 -0.1023   -0.1020 0.0076 2.0528
H6 0.3155 1.1960 -1.5793   -1.5516 0.4318 1.1960
H7 0.0000 -2.0528 -0.1023   -0.1020 0.0076 -2.0528
H8 -0.3155 -1.1960 -1.5793   -1.5984 -0.1976 -1.1960
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2750 1.4132 1.4132 2.0670 2.1176 2.0670 2.1176
O2 1.2750 2.3621 2.3621 2.5524 3.2393 2.5524 3.2393
N3 1.4132 2.3621 2.3735 1.0140 1.0138 3.2816 2.5806
N4 1.4132 2.3621 2.3735 3.2816 2.5806 1.0140 1.0138
H5 2.0670 2.5524 1.0140 3.2816 1.7364 4.1057 3.5827
H6 2.1176 3.2393 1.0138 2.5806 1.7364 3.5827 2.4739
H7 2.0670 2.5524 3.2816 1.0140 4.1057 3.5827 1.7364
H8 2.1176 3.2393 2.5806 1.0138 3.5827 2.4739 1.7364
Maximum atom distance is 4.1057Å 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 122.885 O2 C1 N4 122.885
N3 C1 N4 114.230
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 115.795 C1 N3 H6 120.618
C1 N4 H7 115.795 C1 N4 H8 120.618
H5 N3 H6 117.807 H7 N4 H8 117.807

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