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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

TPSSh/6-311G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1466   0.1465 0.0055 0.0000
O2 0.0000 0.0000 1.3638   1.3629 0.0514 0.0000
N3 0.0000 1.1627 -0.6166   -0.6162 -0.0232 1.1627
N4 0.0000 -1.1627 -0.6166   -0.6162 -0.0232 -1.1627
H5 0.2217 1.9824 -0.0704   -0.0787 0.2188 1.9824
H6 0.4747 1.1311 -1.5086   -1.5254 0.4174 1.1311
H7 -0.2217 -1.9824 -0.0704   -0.0620 -0.2241 -1.9824
H8 -0.4747 -1.1311 -1.5086   -1.4896 -0.5312 -1.1311
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2172 1.3909 1.3909 2.0065 2.0602 2.0065 2.0602
O2 1.2172 2.2965 2.2965 2.4568 3.1234 2.4568 3.1234
N3 1.3909 2.2965 2.3255 1.0096 1.0109 3.1999 2.5065
N4 1.3909 2.2965 2.3255 3.1999 2.5065 1.0096 1.0109
H5 2.0065 2.4568 1.0096 3.1999 1.6903 3.9895 3.4996
H6 2.0602 3.1234 1.0109 2.5065 1.6903 3.4996 2.4533
H7 2.0065 2.4568 3.1999 1.0096 3.9895 3.4996 1.6903
H8 2.0602 3.1234 2.5065 1.0109 3.4996 2.4533 1.6903
Maximum atom distance is 3.9895Å 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 123.282 O2 C1 N4 123.282
N3 C1 N4 113.437
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 112.445 C1 N3 H6 117.260
C1 N4 H7 112.445 C1 N4 H8 117.260
H5 N3 H6 113.560 H7 N4 H8 113.560

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