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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/cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1437   0.1436 0.0063 0.0000
O2 0.0000 0.0000 1.3583   1.3570 0.0592 0.0000
N3 -0.1218 1.1546 -0.6103   -0.6044 -0.1483 1.1546
N4 0.1218 -1.1546 -0.6103   -0.6151 0.0950 -1.1546
H5 0.0000 1.9959 -0.0714   -0.0713 -0.0031 1.9959
H6 0.3082 1.1721 -1.5205   -1.5325 0.2416 1.1721
H7 0.0000 -1.9959 -0.0714   -0.0713 -0.0031 -1.9959
H8 -0.3082 -1.1721 -1.5205   -1.5056 -0.3742 -1.1721
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2145 1.3844 1.3844 2.0074 2.0587 2.0074 2.0587
O2 1.2145 2.2855 2.2855 2.4551 3.1234 2.4551 3.1234
N3 1.3844 2.2855 2.3221 1.0065 1.0067 3.1986 2.5053
N4 1.3844 2.2855 2.3221 3.1986 2.5053 1.0065 1.0067
H5 2.0074 2.4551 1.0065 3.1986 1.6951 3.9917 3.4973
H6 2.0587 3.1234 1.0067 2.5053 1.6951 3.4973 2.4238
H7 2.0074 2.4551 3.1986 1.0065 3.9917 3.4973 1.6951
H8 2.0587 3.1234 2.5053 1.0067 3.4973 2.4238 1.6951
Maximum atom distance is 3.9917Å 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 123.003 O2 C1 N4 123.003
N3 C1 N4 113.994
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 113.252 C1 N3 H6 117.990
C1 N4 H7 113.252 C1 N4 H8 117.990
H5 N3 H6 114.706 H7 N4 H8 114.706

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