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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

QCISD/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1480   0.1479 0.0065 0.0000
O2 0.0000 0.0000 1.3697   1.3684 0.0603 0.0000
N3 0.0000 1.1604 -0.6180   -0.6174 -0.0272 1.1604
N4 0.0000 -1.1604 -0.6180   -0.6174 -0.0272 -1.1604
H5 0.2085 1.9899 -0.0759   -0.0850 0.2049 1.9899
H6 0.4575 1.1281 -1.5213   -1.5400 0.3901 1.1281
H7 -0.2085 -1.9899 -0.0759   -0.0666 -0.2116 -1.9899
H8 -0.4575 -1.1281 -1.5213   -1.4997 -0.5240 -1.1281
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2217 1.3904 1.3904 2.0133 2.0661 2.0133 2.0661
O2 1.2217 2.3016 2.3016 2.4684 3.1369 2.4684 3.1369
N3 1.3904 2.3016 2.3209 1.0126 1.0131 3.2034 2.5026
N4 1.3904 2.3016 2.3209 3.2034 2.5026 1.0126 1.0131
H5 2.0133 2.4684 1.0126 3.2034 1.7012 4.0016 3.5007
H6 2.0661 3.1369 1.0131 2.5026 1.7012 3.5007 2.4348
H7 2.0133 2.4684 3.2034 1.0126 4.0016 3.5007 1.7012
H8 2.0661 3.1369 2.5026 1.0131 3.5007 2.4348 1.7012
Maximum atom distance is 4.0016Å 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 123.428 O2 C1 N4 123.428
N3 C1 N4 113.144
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 112.876 C1 N3 H6 117.685
C1 N4 H7 112.876 C1 N4 H8 117.685
H5 N3 H6 114.235 H7 N4 H8 114.235

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