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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/6-31+G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1399   0.1396 -0.0096 0.0000
O2 0.0000 0.0000 1.3645   1.3612 -0.0937 0.0000
N3 -0.1116 1.1601 -0.6108   -0.6171 -0.0694 1.1601
N4 0.1116 -1.1601 -0.6108   -0.6017 0.1533 -1.1601
H5 0.0000 2.0051 -0.0686   -0.0685 0.0047 2.0051
H6 0.3011 1.1848 -1.5329   -1.5086 0.4057 1.1848
H7 0.0000 -2.0051 -0.0686   -0.0685 0.0047 -2.0051
H8 -0.3011 -1.1848 -1.5329   -1.5500 -0.1950 -1.1848
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2246 1.3863 1.3863 2.0159 2.0719 2.0159 2.0719
O2 1.2246 2.2935 2.2935 2.4646 3.1447 2.4646 3.1447
N3 1.3863 2.2935 2.3308 1.0103 1.0105 3.2132 2.5268
N4 1.3863 2.2935 2.3308 3.2132 2.5268 1.0103 1.0105
H5 2.0159 2.4646 1.0103 3.2132 1.7052 4.0103 3.5229
H6 2.0719 3.1447 1.0105 2.5268 1.7052 3.5229 2.4450
H7 2.0159 2.4646 3.2132 1.0103 4.0103 3.5229 1.7052
H8 2.0719 3.1447 2.5268 1.0105 3.5229 2.4450 1.7052
Maximum atom distance is 4.0103Å 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 122.789 O2 C1 N4 122.789
N3 C1 N4 114.423
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 113.605 C1 N3 H6 118.802
C1 N4 H7 113.605 C1 N4 H8 118.802
H5 N3 H6 115.095 H7 N4 H8 115.095

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