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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

CCD/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 0.1477   0.1476 0.0063 0.0000
O2 0.0000 0.0000 1.3656   1.3643 0.0587 0.0000
N3 0.0000 1.1592 -0.6161   -0.6156 -0.0265 1.1592
N4 0.0000 -1.1592 -0.6161   -0.6156 -0.0265 -1.1592
H5 0.2076 1.9882 -0.0740   -0.0829 0.2043 1.9882
H6 0.4576 1.1271 -1.5186   -1.5369 0.3919 1.1271
H7 -0.2076 -1.9882 -0.0740   -0.0651 -0.2106 -1.9882
H8 -0.4576 -1.1271 -1.5186   -1.4975 -0.5224 -1.1271
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2179 1.3883 1.3883 2.0113 2.0631 2.0113 2.0631
O2 1.2179 2.2959 2.2959 2.4635 3.1302 2.4635 3.1302
N3 1.3883 2.2959 2.3185 1.0120 1.0124 3.2006 2.5002
N4 1.3883 2.2959 2.3185 3.2006 2.5002 1.0120 1.0124
H5 2.0113 2.4635 1.0120 3.2006 1.7002 3.9981 3.4978
H6 2.0631 3.1302 1.0124 2.5002 1.7002 3.4978 2.4328
H7 2.0113 2.4635 3.2006 1.0120 3.9981 3.4978 1.7002
H8 2.0631 3.1302 2.5002 1.0124 3.4978 2.4328 1.7002
Maximum atom distance is 3.9981Å 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 123.382 O2 C1 N4 123.382
N3 C1 N4 113.236
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 112.909 C1 N3 H6 117.642
C1 N4 H7 112.909 C1 N4 H8 117.642
H5 N3 H6 114.255 H7 N4 H8 114.255

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