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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

B3PW91/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 0.1429   0.1424 -0.0114 0.0000
O2 0.0000 0.0000 1.3562   1.3519 -0.1081 0.0000
N3 -0.1236 1.1512 -0.6093   -0.6172 -0.0746 1.1512
N4 0.1236 -1.1512 -0.6093   -0.5975 0.1718 -1.1512
H5 0.0000 1.9909 -0.0693   -0.0690 0.0055 1.9909
H6 0.3059 1.1688 -1.5191   -1.4899 0.4261 1.1688
H7 0.0000 -1.9909 -0.0693   -0.0690 0.0055 -1.9909
H8 -0.3059 -1.1688 -1.5191   -1.5387 -0.1838 -1.1688
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2133 1.3807 1.3807 2.0022 2.0547 2.0022 2.0547
O2 1.2133 2.2812 2.2812 2.4486 3.1188 2.4486 3.1188
N3 1.3807 2.2812 2.3156 1.0060 1.0063 3.1906 2.4987
N4 1.3807 2.2812 2.3156 3.1906 2.4987 1.0060 1.0063
H5 2.0022 2.4486 1.0060 3.1906 1.6946 3.9819 3.4899
H6 2.0547 3.1188 1.0063 2.4987 1.6946 3.4899 2.4164
H7 2.0022 2.4486 3.1906 1.0060 3.9819 3.4899 1.6946
H8 2.0547 3.1188 2.4987 1.0063 3.4899 2.4164 1.6946
Maximum atom distance is 3.9819Å 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 123.009 O2 C1 N4 123.009
N3 C1 N4 113.982
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 113.113 C1 N3 H6 117.966
C1 N4 H7 113.113 C1 N4 H8 117.966
H5 N3 H6 114.726 H7 N4 H8 114.726

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