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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

B3LYP/TZVP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1434   0.0000 0.1434 0.0000
O2 0.0000 0.0000 1.3596   0.0000 1.3596 0.0000
N3 0.0000 1.1616 -0.6090   1.1609 -0.6090 -0.0407
N4 0.0000 -1.1616 -0.6090   -1.1609 -0.6090 0.0407
H5 0.1871 1.9943 -0.0739   1.9996 -0.0739 0.1172
H6 0.4044 1.1451 -1.5319   1.1586 -1.5319 0.3640
H7 -0.1871 -1.9943 -0.0739   -1.9996 -0.0739 -0.1172
H8 -0.4044 -1.1451 -1.5319   -1.1586 -1.5319 -0.3640
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2162 1.3840 1.3840 2.0148 2.0692 2.0148 2.0692
O2 1.2162 2.2858 2.2858 2.4632 3.1362 2.4632 3.1362
N3 1.3840 2.2858 2.3232 1.0074 1.0077 3.2064 2.5172
N4 1.3840 2.2858 2.3232 3.2064 2.5172 1.0074 1.0077
H5 2.0148 2.4632 1.0074 3.2064 1.7012 4.0061 3.5116
H6 2.0692 3.1362 1.0077 2.5172 1.7012 3.5116 2.4289
H7 2.0148 2.4632 3.2064 1.0074 4.0061 3.5116 1.7012
H8 2.0692 3.1362 2.5172 1.0077 3.5116 2.4289 1.7012
Maximum atom distance is 4.0061Å 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 122.934 O2 C1 N4 122.934
N3 C1 N4 114.132
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 113.889 C1 N3 H6 118.959
C1 N4 H7 113.889 C1 N4 H8 118.959
H5 N3 H6 115.181 H7 N4 H8 115.181

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