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Geometry for NH2CONH2 (Urea) 1A1 C2V

1910171554
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) INChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N

B2PLYP=FULL/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1416   0.0000 0.1416 0.0000
O2 0.0000 0.0000 1.3594   0.0000 1.3594 0.0000
N3 0.0000 1.1544 -0.5966   1.1544 -0.5966 0.0000
N4 0.0000 -1.1544 -0.5966   -1.1544 -0.5966 0.0000
H5 0.0000 2.0171 -0.0903   2.0171 -0.0903 0.0000
H6 0.0000 1.1741 -1.5961   1.1741 -1.5961 0.0000
H7 0.0000 -2.0171 -0.0903   -2.0171 -0.0903 0.0000
H8 0.0000 -1.1741 -1.5961   -1.1741 -1.5961 0.0000
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2178 1.3702 1.3702 2.0304 2.0972 2.0304 2.0972
O2 1.2178 2.2712 2.2712 2.4840 3.1802 2.4840 3.1802
N3 1.3702 2.2712 2.3088 1.0002 0.9997 3.2116 2.5340
N4 1.3702 2.2712 2.3088 3.2116 2.5340 1.0002 0.9997
H5 2.0304 2.4840 1.0002 3.2116 1.7257 4.0341 3.5286
H6 2.0972 3.1802 0.9997 2.5340 1.7257 3.5286 2.3483
H7 2.0304 2.4840 3.2116 1.0002 4.0341 3.5286 1.7257
H8 2.0972 3.1802 2.5340 0.9997 3.5286 2.3483 1.7257
Maximum atom distance is 4.0341Å 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 122.595 O2 C1 N4 122.595
N3 C1 N4 114.809
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 116.998 C1 N3 H6 123.726
C1 N4 H7 116.998 C1 N4 H8 123.726
H5 N3 H6 119.275 H7 N4 H8 119.275

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