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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/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1417   0.1417 0.0000 0.0000
O2 0.0000 0.0000 1.3669   1.3669 0.0000 0.0000
N3 0.0000 1.1579 -0.6002   -0.6002 0.0000 1.1579
N4 0.0000 -1.1579 -0.6002   -0.6002 0.0000 -1.1579
H5 0.0000 2.0207 -0.0885   -0.0885 0.0000 2.0207
H6 0.0000 1.1837 -1.6028   -1.6028 0.0000 1.1837
H7 0.0000 -2.0207 -0.0885   -0.0885 0.0000 -2.0207
H8 0.0000 -1.1837 -1.6028   -1.6028 0.0000 -1.1837
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2252 1.3751 1.3751 2.0338 2.1082 2.0338 2.1082
O2 1.2252 2.2826 2.2826 2.4903 3.1969 2.4903 3.1969
N3 1.3751 2.2826 2.3158 1.0031 1.0030 3.2195 2.5472
N4 1.3751 2.2826 2.3158 3.2195 2.5472 1.0031 1.0030
H5 2.0338 2.4903 1.0031 3.2195 1.7302 4.0414 3.5442
H6 2.1082 3.1969 1.0030 2.5472 1.7302 3.5442 2.3674
H7 2.0338 2.4903 3.2195 1.0031 4.0414 3.5442 1.7302
H8 2.1082 3.1969 2.5472 1.0030 3.5442 2.3674 1.7302
Maximum atom distance is 4.0414Å 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 122.648 O2 C1 N4 122.648
N3 C1 N4 114.704
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 116.684 C1 N3 H6 124.122
C1 N4 H7 116.684 C1 N4 H8 124.122
H5 N3 H6 119.194 H7 N4 H8 119.194

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