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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

HF/Def2TZVPP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1427   0.0000 0.1427 0.0000
O2 0.0000 0.0000 1.3343   0.0000 1.3343 0.0000
N3 0.0000 1.1511 -0.5999   1.1511 -0.5999 0.0000
N4 0.0000 -1.1511 -0.5999   -1.1511 -0.5999 0.0000
H5 0.1993 1.9670 -0.0710   1.9670 -0.0710 0.1993
H6 0.4259 1.1206 -1.4952   1.1206 -1.4952 0.4259
H7 -0.1993 -1.9670 -0.0710   -1.9670 -0.0710 -0.1993
H8 -0.4259 -1.1206 -1.4952   -1.1206 -1.4952 -0.4259
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.1917 1.3698 1.3698 1.9885 2.0297 1.9885 2.0297
O2 1.1917 2.2509 2.2509 2.4256 3.0730 2.4256 3.0730
N3 1.3698 2.2509 2.3022 0.9925 0.9919 3.1689 2.4786
N4 1.3698 2.2509 2.3022 3.1689 2.4786 0.9925 0.9919
H5 1.9885 2.4256 0.9925 3.1689 1.6721 3.9541 3.4572
H6 2.0297 3.0730 0.9919 2.4786 1.6721 3.4572 2.3976
H7 1.9885 2.4256 3.1689 0.9925 3.9541 3.4572 1.6721
H8 2.0297 3.0730 2.4786 0.9919 3.4572 2.3976 1.6721
Maximum atom distance is 3.9541Å 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 122.826 O2 C1 N4 122.826
N3 C1 N4 114.348
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 113.697 C1 N3 H6 117.610
C1 N4 H7 113.697 C1 N4 H8 117.610
H5 N3 H6 114.838 H7 N4 H8 114.838

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