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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

B2PLYP/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 0.1473   0.0000 0.1473 0.0000
O2 0.0000 0.0000 1.3608   0.0000 1.3608 0.0000
N3 0.0000 1.1580 -0.6127   1.1570 -0.6127 -0.0459
N4 0.0000 -1.1580 -0.6127   -1.1570 -0.6127 0.0459
H5 0.2039 1.9841 -0.0778   1.9907 -0.0778 0.1251
H6 0.4349 1.1267 -1.5187   1.1430 -1.5187 0.3899
H7 -0.2039 -1.9841 -0.0778   -1.9907 -0.0778 -0.1251
H8 -0.4349 -1.1267 -1.5187   -1.1430 -1.5187 -0.3899
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2136 1.3851 1.3851 2.0072 2.0577 2.0072 2.0577
O2 1.2136 2.2882 2.2882 2.4593 3.1225 2.4593 3.1225
N3 1.3851 2.2882 2.3159 1.0051 1.0054 3.1938 2.4959
N4 1.3851 2.2882 2.3159 3.1938 2.4959 1.0051 1.0054
H5 2.0072 2.4593 1.0051 3.1938 1.6926 3.9892 3.4873
H6 2.0577 3.1225 1.0054 2.4959 1.6926 3.4873 2.4154
H7 2.0072 2.4593 3.1938 1.0051 3.9892 3.4873 1.6926
H8 2.0577 3.1225 2.4959 1.0054 3.4873 2.4154 1.6926
Maximum atom distance is 3.9892Å 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 123.278 O2 C1 N4 123.278
N3 C1 N4 113.445
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 113.276 C1 N3 H6 117.930
C1 N4 H7 113.276 C1 N4 H8 117.930
H5 N3 H6 114.668 H7 N4 H8 114.668

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