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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/aug-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 0.1463   0.0000 0.1463 0.0000
O2 0.0000 0.0000 1.3585   0.0000 1.3585 0.0000
N3 0.0000 1.1580 -0.6115   1.1570 -0.6115 -0.0473
N4 0.0000 -1.1580 -0.6115   -1.1570 -0.6115 0.0473
H5 0.2081 1.9831 -0.0760   1.9899 -0.0760 0.1269
H6 0.4377 1.1229 -1.5158   1.1398 -1.5158 0.3915
H7 -0.2081 -1.9831 -0.0760   -1.9899 -0.0760 -0.1269
H8 -0.4377 -1.1229 -1.5158   -1.1398 -1.5158 -0.3915
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2122 1.3839 1.3839 2.0063 2.0530 2.0063 2.0530
O2 1.2122 2.2851 2.2851 2.4563 3.1167 2.4563 3.1167
N3 1.3839 2.2851 2.3160 1.0054 1.0053 3.1932 2.4923
N4 1.3839 2.2851 2.3160 3.1932 2.4923 1.0054 1.0053
H5 2.0063 2.4563 1.0054 3.1932 1.6928 3.9879 3.4838
H6 2.0530 3.1167 1.0053 2.4923 1.6928 3.4838 2.4103
H7 2.0063 2.4563 3.1932 1.0054 3.9879 3.4838 1.6928
H8 2.0530 3.1167 2.4923 1.0053 3.4838 2.4103 1.6928
Maximum atom distance is 3.9879Å 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 123.201 O2 C1 N4 123.201
N3 C1 N4 113.599
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 113.266 C1 N3 H6 117.602
C1 N4 H7 113.266 C1 N4 H8 117.602
H5 N3 H6 114.690 H7 N4 H8 114.690

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