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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

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1472   0.0000 0.1472 0.0000
O2 0.0000 0.0000 1.3606   0.0000 1.3606 0.0000
N3 -0.1348 1.1537 -0.6137   1.1473 -0.6137 -0.1815
N4 0.1348 -1.1537 -0.6137   -1.1473 -0.6137 0.1815
H5 0.0000 1.9934 -0.0714   1.9918 -0.0714 -0.0809
H6 0.3156 1.1706 -1.5165   1.1824 -1.5165 0.2678
H7 0.0000 -1.9934 -0.0714   -1.9918 -0.0714 0.0809
H8 -0.3156 -1.1706 -1.5165   -1.1824 -1.5165 -0.2678
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2133 1.3886 1.3886 2.0054 2.0587 2.0054 2.0587
O2 1.2133 2.2907 2.2907 2.4544 3.1221 2.4544 3.1221
N3 1.3886 2.2907 2.3231 1.0087 1.0090 3.1964 2.5000
N4 1.3886 2.2907 2.3231 3.1964 2.5000 1.0087 1.0090
H5 2.0054 2.4544 1.0087 3.1964 1.6927 3.9869 3.4927
H6 2.0587 3.1221 1.0090 2.5000 1.6927 3.4927 2.4247
H7 2.0054 2.4544 3.1964 1.0087 3.9869 3.4927 1.6927
H8 2.0587 3.1221 2.5000 1.0090 3.4927 2.4247 1.6927
Maximum atom distance is 3.9869Å 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 123.324 O2 C1 N4 123.324
N3 C1 N4 113.352
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 113.185 C1 N3 H6 118.307
C1 N4 H7 113.185 C1 N4 H8 118.307
H5 N3 H6 114.545 H7 N4 H8 114.545

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