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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

B97D3/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1469   0.1469 0.0000 0.0000
O2 0.0000 0.0000 1.3733   1.3733 0.0000 0.0000
N3 0.0000 1.1686 -0.6220   -0.6220 1.1682 -0.0313
N4 0.0000 -1.1686 -0.6220   -0.6220 -1.1682 0.0313
H5 0.2465 1.9835 -0.0690   -0.0690 1.9893 0.1934
H6 0.4915 1.1278 -1.5109   -1.5109 1.1406 0.4612
H7 -0.2465 -1.9835 -0.0690   -0.0690 -1.9893 -0.1934
H8 -0.4915 -1.1278 -1.5109   -1.5109 -1.1406 -0.4612
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2264 1.3989 1.3989 2.0103 2.0644 2.0103 2.0644
O2 1.2264 2.3123 2.3123 2.4648 3.1356 2.4648 3.1356
N3 1.3989 2.3123 2.3372 1.0151 1.0165 3.2097 2.5111
N4 1.3989 2.3123 2.3372 3.2097 2.5111 1.0151 1.0165
H5 2.0103 2.4648 1.0151 3.2097 1.6944 3.9974 3.5077
H6 2.0644 3.1356 1.0165 2.5111 1.6944 3.5077 2.4606
H7 2.0103 2.4648 3.2097 1.0151 3.9974 3.5077 1.6944
H8 2.0644 3.1356 2.5111 1.0165 3.5077 2.4606 1.6944
Maximum atom distance is 3.9974Å 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 123.384 O2 C1 N4 123.384
N3 C1 N4 113.232
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 113.011 C1 N3 H6 118.350
C1 N4 H7 113.011 C1 N4 H8 118.350
H5 N3 H6 114.170 H7 N4 H8 114.170

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