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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/3-21G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1459   0.0000 0.1459 0.0000
O2 0.0000 0.0000 1.3856   0.0000 1.3856 0.0000
N3 0.0000 1.1595 -0.6082   1.1595 -0.6082 -0.0001
N4 0.0000 -1.1595 -0.6082   -1.1595 -0.6082 0.0001
H5 0.0001 2.0350 -0.1039   2.0350 -0.1039 0.0000
H6 0.0007 1.1769 -1.6187   1.1769 -1.6187 0.0007
H7 -0.0001 -2.0350 -0.1039   -2.0350 -0.1039 -0.0000
H8 -0.0007 -1.1769 -1.6187   -1.1769 -1.6187 -0.0007
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2397 1.3832 1.3832 2.0503 2.1211 2.0503 2.1211
O2 1.2397 2.3065 2.3065 2.5219 3.2266 2.5219 3.2266
N3 1.3832 2.3065 2.3190 1.0104 1.0106 3.2341 2.5455
N4 1.3832 2.3065 2.3190 3.2341 2.5455 1.0104 1.0106
H5 2.0503 2.5219 1.0104 3.2341 1.7410 4.0701 3.5512
H6 2.1211 3.2266 1.0106 2.5455 1.7410 3.5512 2.3538
H7 2.0503 2.5219 3.2341 1.0104 4.0701 3.5512 1.7410
H8 2.1211 3.2266 2.5455 1.0106 3.5512 2.3538 1.7410
Maximum atom distance is 4.0701Å 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 123.041 O2 C1 N4 123.041
N3 C1 N4 113.918
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 117.015 C1 N3 H6 124.027
C1 N4 H7 117.015 C1 N4 H8 124.027
H5 N3 H6 118.959 H7 N4 H8 118.959

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