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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/CEP-121G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1308   0.0000 0.1308 0.0000
O2 0.0000 0.0000 1.3971   0.0000 1.3971 0.0000
N3 0.0000 1.1819 -0.6105   1.1819 -0.6105 -0.0000
N4 0.0000 -1.1819 -0.6105   -1.1819 -0.6105 0.0000
H5 0.0001 2.0451 -0.0884   2.0451 -0.0884 0.0001
H6 0.0002 1.2129 -1.6191   1.2129 -1.6191 0.0002
H7 -0.0001 -2.0451 -0.0884   -2.0451 -0.0884 -0.0001
H8 -0.0002 -1.2129 -1.6191   -1.2129 -1.6191 -0.0002
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2664 1.3951 1.3951 2.0568 2.1292 2.0568 2.1292
O2 1.2664 2.3297 2.3297 2.5277 3.2510 2.5277 3.2510
N3 1.3951 2.3297 2.3638 1.0088 1.0091 3.2690 2.5986
N4 1.3951 2.3297 2.3638 3.2690 2.5986 1.0088 1.0091
H5 2.0568 2.5277 1.0088 3.2690 1.7423 4.0902 3.5997
H6 2.1292 3.2510 1.0091 2.5986 1.7423 3.5997 2.4259
H7 2.0568 2.5277 3.2690 1.0088 4.0902 3.5997 1.7423
H8 2.1292 3.2510 2.5986 1.0091 3.5997 2.4259 1.7423
Maximum atom distance is 4.0902Å 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 122.095 O2 C1 N4 122.095
N3 C1 N4 115.810
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 116.736 C1 N3 H6 123.857
C1 N4 H7 116.736 C1 N4 H8 123.857
H5 N3 H6 119.407 H7 N4 H8 119.407

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