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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

PBEPBE/6-31G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1334   0.1334 0.0014 0.0000
O2 0.0000 0.0000 1.3936   1.3936 0.0143 0.0000
N3 0.0000 1.1712 -0.6090   -0.6089 -0.0062 1.1712
N4 0.0000 -1.1712 -0.6090   -0.6089 -0.0062 -1.1712
H5 -0.0000 2.0407 -0.0898   -0.0898 -0.0009 2.0407
H6 -0.0003 1.2063 -1.6221   -1.6220 -0.0169 1.2063
H7 0.0000 -2.0407 -0.0898   -0.0898 -0.0009 -2.0407
H8 0.0003 -1.2063 -1.6221   -1.6220 -0.0164 -1.2063
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2603 1.3867 1.3867 2.0528 2.1300 2.0528 2.1300
O2 1.2603 2.3200 2.3200 2.5229 3.2481 2.5229 3.2481
N3 1.3867 2.3200 2.3425 1.0126 1.0138 3.2536 2.5844
N4 1.3867 2.3200 2.3425 3.2536 2.5844 1.0126 1.0138
H5 2.0528 2.5229 1.0126 3.2536 1.7447 4.0813 3.5903
H6 2.1300 3.2481 1.0138 2.5844 1.7447 3.5903 2.4125
H7 2.0528 2.5229 3.2536 1.0126 4.0813 3.5903 1.7447
H8 2.1300 3.2481 2.5844 1.0138 3.5903 2.4125 1.7447
Maximum atom distance is 4.0813Å 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 122.367 O2 C1 N4 122.367
N3 C1 N4 115.266
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 116.793 C1 N3 H6 124.346
C1 N4 H7 116.793 C1 N4 H8 124.346
H5 N3 H6 118.861 H7 N4 H8 118.861

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