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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

mPW1PW91/aug-cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1411   0.1410 0.0053 0.0000
O2 0.0000 0.0000 1.3531   1.3522 0.0505 0.0000
N3 0.0000 1.1561 -0.6054   -0.6050 -0.0226 1.1561
N4 0.0000 -1.1561 -0.6054   -0.6050 -0.0226 -1.1561
H5 0.2031 1.9814 -0.0705   -0.0781 0.2003 1.9814
H6 0.3977 1.1347 -1.5272   -1.5410 0.3404 1.1347
H7 -0.2031 -1.9814 -0.0705   -0.0629 -0.2056 -1.9814
H8 -0.3977 -1.1347 -1.5272   -1.5113 -0.4544 -1.1347
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2121 1.3762 1.3762 2.0029 2.0564 2.0029 2.0564
O2 1.2121 2.2743 2.2743 2.4482 3.1212 2.4482 3.1212
N3 1.3762 2.2743 2.3123 1.0042 1.0041 3.1892 2.5012
N4 1.3762 2.2743 2.3123 3.1892 2.5012 1.0042 1.0041
H5 2.0029 2.4482 1.0042 3.1892 1.6960 3.9835 3.4918
H6 2.0564 3.1212 1.0041 2.5012 1.6960 3.4918 2.4048
H7 2.0029 2.4482 3.1892 1.0042 3.9835 3.4918 1.6960
H8 2.0564 3.1212 2.5012 1.0041 3.4918 2.4048 1.6960
Maximum atom distance is 3.9835Å 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 122.849 O2 C1 N4 122.849
N3 C1 N4 114.301
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 113.669 C1 N3 H6 118.686
C1 N4 H7 113.669 C1 N4 H8 118.686
H5 N3 H6 115.241 H7 N4 H8 115.241

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