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Geometry for NH2CONH2 (Urea) 1A1 C2V

1910171554
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) INChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N

B3LYPultrafine/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1382   0.1382 0.0000 0.0000
O2 0.0000 0.0000 1.3652   1.3652 0.0000 0.0000
N3 0.0000 1.1632 -0.5982   -0.5982 0.0000 1.1632
N4 0.0000 -1.1632 -0.5982   -0.5982 0.0000 -1.1632
H5 0.0000 2.0286 -0.0838   -0.0838 0.0000 2.0286
H6 0.0000 1.1939 -1.6042   -1.6042 0.0000 1.1939
H7 0.0000 -2.0286 -0.0838   -0.0838 0.0000 -2.0286
H8 0.0000 -1.1939 -1.6042   -1.6042 0.0000 -1.1939
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2270 1.3767 1.3767 2.0407 2.1122 2.0407 2.1122
O2 1.2270 2.2821 2.2821 2.4929 3.2004 2.4929 3.2004
N3 1.3767 2.2821 2.3265 1.0067 1.0065 3.2330 2.5629
N4 1.3767 2.2821 2.3265 3.2330 2.5629 1.0067 1.0065
H5 2.0407 2.4929 1.0067 3.2330 1.7345 4.0572 3.5632
H6 2.1122 3.2004 1.0065 2.5629 1.7345 3.5632 2.3878
H7 2.0407 2.4929 3.2330 1.0067 4.0572 3.5632 1.7345
H8 2.1122 3.2004 2.5629 1.0065 3.5632 2.3878 1.7345
Maximum atom distance is 4.0572Å 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 122.334 O2 C1 N4 122.334
N3 C1 N4 115.331
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 116.938 C1 N3 H6 124.081
C1 N4 H7 116.938 C1 N4 H8 124.081
H5 N3 H6 118.981 H7 N4 H8 118.981

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