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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

B1B95/6-31G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1425   0.1425 0.0000 0.0000
O2 0.0000 0.0000 1.3593   1.3593 0.0000 0.0000
N3 0.0000 1.1573 -0.6130   -0.6130 -0.0000 1.1573
N4 0.0000 -1.1573 -0.6130   -0.6130 -0.0000 -1.1573
H5 0.2087 1.9757 -0.0638   -0.0638 0.2087 1.9757
H6 0.4592 1.1292 -1.5099   -1.5099 0.4591 1.1292
H7 -0.2087 -1.9757 -0.0638   -0.0638 -0.2087 -1.9757
H8 -0.4592 -1.1292 -1.5099   -1.5098 -0.4592 -1.1292
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2168 1.3820 1.3820 1.9974 2.0533 1.9974 2.0533
O2 1.2168 2.2867 2.2867 2.4438 3.1173 2.4438 3.1173
N3 1.3820 2.2867 2.3146 1.0075 1.0080 3.1876 2.4987
N4 1.3820 2.2867 2.3146 3.1876 2.4987 1.0075 1.0080
H5 1.9974 2.4438 1.0075 3.1876 1.6943 3.9734 3.4897
H6 2.0533 3.1173 1.0080 2.4987 1.6943 3.4897 2.4380
H7 1.9974 2.4438 3.1876 1.0075 3.9734 3.4897 1.6943
H8 2.0533 3.1173 2.4987 1.0080 3.4897 2.4380 1.6943
Maximum atom distance is 3.9734Å 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 123.135 O2 C1 N4 123.135
N3 C1 N4 113.730
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 112.475 C1 N3 H6 117.582
C1 N4 H7 112.475 C1 N4 H8 117.582
H5 N3 H6 114.415 H7 N4 H8 114.415

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