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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

M06-2X/6-311G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1479   0.0000 0.1479 0.0000
O2 0.0000 0.0000 1.3551   0.0000 1.3551 0.0000
N3 0.0000 1.1575 -0.6131   1.1566 -0.6131 -0.0456
N4 0.0000 -1.1575 -0.6131   -1.1566 -0.6131 0.0456
H5 0.2012 1.9819 -0.0688   1.9883 -0.0688 0.1230
H6 0.4718 1.1251 -1.5036   1.1428 -1.5036 0.4271
H7 -0.2012 -1.9819 -0.0688   -1.9883 -0.0688 -0.1230
H8 -0.4718 -1.1251 -1.5036   -1.1428 -1.5036 -0.4271
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2072 1.3853 1.3853 2.0038 2.0533 2.0038 2.0533
O2 1.2072 2.2834 2.2834 2.4487 3.1082 2.4487 3.1082
N3 1.3853 2.2834 2.3150 1.0081 1.0083 3.1925 2.4952
N4 1.3853 2.2834 2.3150 3.1925 2.4952 1.0081 1.0083
H5 2.0038 2.4487 1.0081 3.1925 1.6929 3.9841 3.4878
H6 2.0533 3.1082 1.0083 2.4952 1.6929 3.4878 2.4400
H7 2.0038 2.4487 3.1925 1.0081 3.9841 3.4878 1.6929
H8 2.0533 3.1082 2.4952 1.0083 3.4878 2.4400 1.6929
Maximum atom distance is 3.9841Å 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 123.323 O2 C1 N4 123.323
N3 C1 N4 113.353
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 112.749 C1 N3 H6 117.280
C1 N4 H7 112.749 C1 N4 H8 117.280
H5 N3 H6 114.185 H7 N4 H8 114.185

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