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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

B3LYP/aug-cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1410   0.1410 0.0000 0.0000
O2 0.0000 0.0000 1.3643   1.3643 0.0000 0.0000
N3 -0.1161 1.1598 -0.6109   -0.6109 -0.1162 1.1598
N4 0.1161 -1.1598 -0.6109   -0.6109 0.1161 -1.1598
H5 0.0000 2.0062 -0.0702   -0.0702 -0.0000 2.0062
H6 0.2983 1.1808 -1.5332   -1.5332 0.2983 1.1808
H7 0.0000 -2.0062 -0.0702   -0.0702 -0.0000 -2.0062
H8 -0.2983 -1.1808 -1.5332   -1.5332 -0.2984 -1.1808
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2233 1.3871 1.3871 2.0173 2.0703 2.0173 2.0703
O2 1.2233 2.2935 2.2935 2.4663 3.1431 2.4663 3.1431
N3 1.3871 2.2935 2.3313 1.0110 1.0113 3.2140 2.5224
N4 1.3871 2.2935 2.3313 3.2140 2.5224 1.0110 1.0113
H5 2.0173 2.4663 1.0110 3.2140 1.7061 4.0124 3.5194
H6 2.0703 3.1431 1.0113 2.5224 1.7061 3.5194 2.4358
H7 2.0173 2.4663 3.2140 1.0110 4.0124 3.5194 1.7061
H8 2.0703 3.1431 2.5224 1.0113 3.5194 2.4358 1.7061
Maximum atom distance is 4.0124Å 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 122.825 O2 C1 N4 122.825
N3 C1 N4 114.351
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 113.603 C1 N3 H6 118.512
C1 N4 H7 113.603 C1 N4 H8 118.512
H5 N3 H6 115.045 H7 N4 H8 115.045

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