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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

MP4/TZVP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1488   0.1487 0.0068 0.0000
O2 0.0000 0.0000 1.3703   1.3689 0.0625 0.0000
N3 0.0000 1.1634 -0.6227   -0.6221 -0.0284 1.1634
N4 0.0000 -1.1634 -0.6227   -0.6221 -0.0284 -1.1634
H5 0.2415 1.9777 -0.0758   -0.0867 0.2378 1.9777
H6 0.5110 1.1055 -1.4929   -1.5146 0.4424 1.1055
H7 -0.2415 -1.9777 -0.0758   -0.0647 -0.2447 -1.9777
H8 -0.5110 -1.1055 -1.4929   -1.4681 -0.5785 -1.1055
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2215 1.3960 1.3960 2.0050 2.0441 2.0050 2.0441
O2 1.2215 2.3078 2.3078 2.4619 3.1115 2.4619 3.1115
N3 1.3960 2.3078 2.3269 1.0102 1.0108 3.1976 2.4832
N4 1.3960 2.3078 2.3269 3.1976 2.4832 1.0102 1.0108
H5 2.0050 2.4619 1.0102 3.1976 1.6857 3.9848 3.4757
H6 2.0441 3.1115 1.0108 2.4832 1.6857 3.4757 2.4357
H7 2.0050 2.4619 3.1976 1.0102 3.9848 3.4757 1.6857
H8 2.0441 3.1115 2.4832 1.0108 3.4757 2.4357 1.6857
Maximum atom distance is 3.9848Å 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 123.552 O2 C1 N4 123.552
N3 C1 N4 112.896
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 111.868 C1 N3 H6 115.341
C1 N4 H7 111.868 C1 N4 H8 115.341
H5 N3 H6 113.047 H7 N4 H8 113.047

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