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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

M06-2X/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 0.1446   0.1446 -0.0000 -0.0000
O2 0.0000 0.0000 1.3585   1.3585 -0.0000 -0.0000
N3 0.0000 1.1586 -0.6138   -0.6138 0.0000 1.1586
N4 0.0000 -1.1586 -0.6138   -0.6138 0.0000 -1.1586
H5 0.2068 1.9788 -0.0633   -0.0633 -0.2068 1.9788
H6 0.4671 1.1238 -1.5078   -1.5078 -0.4671 1.1238
H7 -0.2068 -1.9788 -0.0633   -0.0633 0.2068 -1.9788
H8 -0.4671 -1.1238 -1.5078   -1.5078 0.4671 -1.1238
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2139 1.3847 1.3847 2.0004 2.0522 2.0004 2.0522
O2 1.2139 2.2874 2.2874 2.4454 3.1140 2.4454 3.1140
N3 1.3847 2.2874 2.3171 1.0093 1.0093 3.1920 2.4954
N4 1.3847 2.2874 2.3171 3.1920 2.4954 1.0093 1.0093
H5 2.0004 2.4454 1.0093 3.1920 1.6986 3.9792 3.4882
H6 2.0522 3.1140 1.0093 2.4954 1.6986 3.4882 2.4341
H7 2.0004 2.4454 3.1920 1.0093 3.9792 3.4882 1.6986
H8 2.0522 3.1140 2.4954 1.0093 3.4882 2.4341 1.6986
Maximum atom distance is 3.9792Å 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 123.209 O2 C1 N4 123.209
N3 C1 N4 113.583
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 112.411 C1 N3 H6 117.152
C1 N4 H7 112.411 C1 N4 H8 117.152
H5 N3 H6 114.599 H7 N4 H8 114.599

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