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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

B3LYPultrafine/aug-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 0.1455   0.0000 0.1455 0.0000
O2 0.0000 0.0000 1.3586   0.0000 1.3586 0.0000
N3 0.0000 1.1623 -0.6101   1.1616 -0.6101 -0.0413
N4 0.0000 -1.1623 -0.6101   -1.1616 -0.6101 0.0413
H5 0.1912 1.9943 -0.0764   1.9998 -0.0764 0.1202
H6 0.4230 1.1411 -1.5237   1.1554 -1.5237 0.3822
H7 -0.1912 -1.9943 -0.0764   -1.9998 -0.0764 -0.1202
H8 -0.4230 -1.1411 -1.5237   -1.1554 -1.5237 -0.3822
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2131 1.3864 1.3864 2.0157 2.0657 2.0157 2.0657
O2 1.2131 2.2863 2.2863 2.4644 3.1287 2.4644 3.1287
N3 1.3864 2.2863 2.3246 1.0068 1.0070 3.2071 2.5138
N4 1.3864 2.2863 2.3246 3.2071 2.5138 1.0068 1.0070
H5 2.0157 2.4644 1.0068 3.2071 1.6960 4.0069 3.5075
H6 2.0657 3.1287 1.0070 2.5138 1.6960 3.5075 2.4339
H7 2.0157 2.4644 3.2071 1.0068 4.0069 3.5075 1.6960
H8 2.0657 3.1287 2.5138 1.0070 3.5075 2.4339 1.6960
Maximum atom distance is 4.0069Å 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 123.030 O2 C1 N4 123.030
N3 C1 N4 113.940
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 113.818 C1 N3 H6 118.478
C1 N4 H7 113.818 C1 N4 H8 118.478
H5 N3 H6 114.748 H7 N4 H8 114.748

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