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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/aug-cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1448   0.1446 0.0061 0.0000
O2 0.0000 0.0000 1.3539   1.3527 0.0568 0.0000
N3 0.0000 1.1577 -0.6100   -0.6095 -0.0256 1.1577
N4 0.0000 -1.1577 -0.6100   -0.6095 -0.0256 -1.1577
H5 0.2278 1.9750 -0.0715   -0.0809 0.2246 1.9750
H6 0.4479 1.1152 -1.5083   -1.5258 0.3842 1.1152
H7 -0.2278 -1.9750 -0.0715   -0.0618 -0.2306 -1.9750
H8 -0.4479 -1.1152 -1.5083   -1.4882 -0.5108 -1.1152
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2091 1.3820 1.3820 1.9998 2.0437 1.9998 2.0437
O2 1.2091 2.2798 2.2798 2.4462 3.1043 2.4462 3.1043
N3 1.3820 2.2798 2.3154 1.0049 1.0046 3.1868 2.4847
N4 1.3820 2.2798 2.3154 3.1868 2.4847 1.0049 1.0046
H5 1.9998 2.4462 1.0049 3.1868 1.6889 3.9762 3.4742
H6 2.0437 3.1043 1.0046 2.4847 1.6889 3.4742 2.4035
H7 1.9998 2.4462 3.1868 1.0049 3.9762 3.4742 1.6889
H8 2.0437 3.1043 2.4847 1.0046 3.4742 2.4035 1.6889
Maximum atom distance is 3.9762Å 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 123.103 O2 C1 N4 123.103
N3 C1 N4 113.794
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 112.865 C1 N3 H6 116.927
C1 N4 H7 112.865 C1 N4 H8 116.927
H5 N3 H6 114.366 H7 N4 H8 114.366

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